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NCID-ZINC05103812

 MMsINC code: MMs02440156
Type: Neutral
Formula: C24H32O3
SMILES:   o1cccc1\C=C\1/CCC2C(CCC3C2CCC2CC(O)CCC23C)C/1=O
InChI:   InChI=1/C24H32O3/c1-24-11-10-17(25)14-16(24)5-7-20-19-6-4-15(13-18-3-2-12-27-18)23(26)21(19)8-9-22(20)24/h2-3,12-13,16-17,19-22,25H,4-11,14H2,1H3/b15-13-/t16-,17+,19+,20-,21+,22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.517 g/mol  logS: -6.69317  SlogP: 5.2456  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0881717  Sterimol/B1: 2.2181  Sterimol/B2: 4.61376  Sterimol/B3: 4.61642
  Sterimol/B4: 5.80067  Sterimol/L: 17.1763 
 
 Surface and Volume Properties
  Accessible surface: 590.944  Positive charged surface: 415.303  Negative charged surface: 175.64  Volume: 368.5
  Hydrophobic surface: 517.72  Hydrophilic surface: 73.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.