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NCID-ZINC05812291

 MMsINC code: MMs02501453
Type: Neutral
Formula: C21H32O3
SMILES:   OC1C=2C(CCC(C=2)(C=C)C)C2(C(C1)C(CCC2)(C(OC)=O)C)C
InChI:   InChI=1/C21H32O3/c1-6-19(2)11-8-15-14(13-19)16(22)12-17-20(15,3)9-7-10-21(17,4)18(23)24-5/h6,13,15-17,22H,1,7-12H2,2-5H3/t15-,16-,17+,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -5.62686  SlogP: 4.2654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273902  Sterimol/B1: 3.87699  Sterimol/B2: 4.81564  Sterimol/B3: 4.92567
  Sterimol/B4: 5.03881  Sterimol/L: 13.4319 
 
 Surface and Volume Properties
  Accessible surface: 537.543  Positive charged surface: 398.169  Negative charged surface: 139.374  Volume: 339.5
  Hydrophobic surface: 397.585  Hydrophilic surface: 139.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.