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NCID-ZINC04934451

 MMsINC code: MMs02417190
Type: Neutral
Formula: C27H40O3
SMILES:   OC1CC2=CCC3C4CC=5C(C(C)C(=O)C=5CC(CO)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H40O3/c1-15(14-28)11-21-20-13-23-19-6-5-17-12-18(29)7-9-26(17,3)22(19)8-10-27(23,4)24(20)16(2)25(21)30/h5,15-16,18-19,22-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19+,22-,23+,24+,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.614 g/mol  logS: -5.79318  SlogP: 5.0701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0728812  Sterimol/B1: 2.30132  Sterimol/B2: 3.18429  Sterimol/B3: 4.39549
  Sterimol/B4: 8.67105  Sterimol/L: 17.6295 
 
 Surface and Volume Properties
  Accessible surface: 646.661  Positive charged surface: 481.74  Negative charged surface: 164.92  Volume: 425.25
  Hydrophobic surface: 460.88  Hydrophilic surface: 185.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.