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NCID-ZINC04769222

 MMsINC code: MMs02401957
Type: Neutral
Formula: C18H24O2
SMILES:   OC1CCC2C3C(CCC12C)c1cc(O)ccc1CC3
InChI:   InChI=1/C18H24O2/c1-18-9-8-13-14(16(18)6-7-17(18)20)5-3-11-2-4-12(19)10-15(11)13/h2,4,10,13-14,16-17,19-20H,3,5-9H2,1H3/t13-,14+,16+,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.388 g/mol  logS: -4.21839  SlogP: 3.60917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143711  Sterimol/B1: 1.969  Sterimol/B2: 3.62627  Sterimol/B3: 5.28225
  Sterimol/B4: 5.71421  Sterimol/L: 13.5947 
 
 Surface and Volume Properties
  Accessible surface: 478.81  Positive charged surface: 346.886  Negative charged surface: 131.924  Volume: 279
  Hydrophobic surface: 368.453  Hydrophilic surface: 110.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.