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NCID-ZINC04887464

 MMsINC code: MMs02412811
Type: Neutral
Formula: C31H40O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(=O)\C=C\c5cc(ccc5)C)C4(CCC3C2(CC1
)C)C
InChI:   InChI=1/C31H40O3/c1-20-6-5-7-22(18-20)8-13-29(33)28-12-11-26-25-10-9-23-19-24(34-21(2)32)14-16-30(23,3)27(25)15-17-31(26,28)4/h5-9,13,18,24-28H,10-12,14-17,19H2,1-4H3/b13-8+/t24-,25-,26-,27-,28+,30-,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.658 g/mol  logS: -8.52661  SlogP: 7.08802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0481056  Sterimol/B1: 2.15861  Sterimol/B2: 2.50701  Sterimol/B3: 5.29091
  Sterimol/B4: 8.02864  Sterimol/L: 23.2666 
 
 Surface and Volume Properties
  Accessible surface: 762.529  Positive charged surface: 492.743  Negative charged surface: 269.786  Volume: 478
  Hydrophobic surface: 662.443  Hydrophilic surface: 100.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.