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PUBCHEM-ZINC05276743

 MMsINC code: MMs03230581
Type: Neutral
Formula: C19H26O2
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(CC3)CC=CC1=O)C
InChI:   InChI=1/C19H26O2/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h3,5,12-15H,4,6-11H2,1-2H3/t12-,13-,14+,15+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -3.91618  SlogP: 3.9433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189902  Sterimol/B1: 2.07355  Sterimol/B2: 4.04452  Sterimol/B3: 4.43068
  Sterimol/B4: 5.03452  Sterimol/L: 13.3424 
 
 Surface and Volume Properties
  Accessible surface: 470.962  Positive charged surface: 311.804  Negative charged surface: 159.158  Volume: 291.875
  Hydrophobic surface: 358.453  Hydrophilic surface: 112.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.