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NCID-ZINC05103864

 MMsINC code: MMs02440202
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3C)CC(=O)CC1)C
InChI:   InChI=1/C20H32O2/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/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -5.06183  SlogP: 4.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181765  Sterimol/B1: 2.34628  Sterimol/B2: 3.69377  Sterimol/B3: 4.44888
  Sterimol/B4: 7.60031  Sterimol/L: 13.694 
 
 Surface and Volume Properties
  Accessible surface: 499.636  Positive charged surface: 367.317  Negative charged surface: 132.319  Volume: 317.875
  Hydrophobic surface: 374.801  Hydrophilic surface: 124.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.