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NCID-ZINC04791926

 MMsINC code: MMs02406293
Type: Neutral
Formula: C21H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(=CC1)C(=O)C)CC3)C
InChI:   InChI=1/C21H32O2/c1-13(22)14-8-10-20(2)15(12-14)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h8,15-19,23H,4-7,9-12H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -5.49451  SlogP: 4.5153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0912445  Sterimol/B1: 3.14086  Sterimol/B2: 3.68832  Sterimol/B3: 3.70691
  Sterimol/B4: 4.88709  Sterimol/L: 16.3748 
 
 Surface and Volume Properties
  Accessible surface: 523.943  Positive charged surface: 381.889  Negative charged surface: 142.054  Volume: 328.875
  Hydrophobic surface: 404.515  Hydrophilic surface: 119.428
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.