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NCID-ZINC04783593

 MMsINC code: MMs02406019
Type: Neutral
Formula: C20H30O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(C3)C)C
InChI:   InChI=1/C20H30O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16,18,22H,4-10H2,1-3H3/t12-,14-,15-,16-,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.97929  SlogP: 4.1252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154586  Sterimol/B1: 2.40941  Sterimol/B2: 3.55972  Sterimol/B3: 3.85115
  Sterimol/B4: 7.29929  Sterimol/L: 14.4624 
 
 Surface and Volume Properties
  Accessible surface: 498.391  Positive charged surface: 357.64  Negative charged surface: 140.751  Volume: 311.375
  Hydrophobic surface: 368.354  Hydrophilic surface: 130.037
 
 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.