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NCID-ZINC04217693

 MMsINC code: MMs02383321
Type: Neutral
Formula: C20H30O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3C)=CC(=O)CC1)C
InChI:   InChI=1/C20H30O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16+,17+,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.855 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: 0.18806  Sterimol/B1: 2.4179  Sterimol/B2: 2.46523  Sterimol/B3: 5.0337
  Sterimol/B4: 6.56058  Sterimol/L: 14.4089 
 
 Surface and Volume Properties
  Accessible surface: 491.562  Positive charged surface: 342.154  Negative charged surface: 149.407  Volume: 311.5
  Hydrophobic surface: 360.972  Hydrophilic surface: 130.59
 
 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.