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PUBCHEM-ZINC06067498

 MMsINC code: MMs03520447
Type: Neutral
Formula: C21H32O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)CCO
InChI:   InChI=1/C21H32O3/c1-19-8-5-15(23)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20,24)11-12-22/h13,16-18,22,24H,3-12H2,1-2H3/t16-,17+,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.4633  SlogP: 3.6318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104596  Sterimol/B1: 1.97897  Sterimol/B2: 3.21782  Sterimol/B3: 5.28943
  Sterimol/B4: 5.29858  Sterimol/L: 16.7266 
 
 Surface and Volume Properties
  Accessible surface: 533.539  Positive charged surface: 379.24  Negative charged surface: 154.299  Volume: 336.75
  Hydrophobic surface: 380.431  Hydrophilic surface: 153.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.