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NCID-ZINC04416443

 MMsINC code: MMs02386242
Type: Neutral
Formula: C18H26O3
SMILES:   OC1CCC2C3CC(O)C4=CC(=O)CCC4C3CCC12C
InChI:   InChI=1/C18H26O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h8,11-13,15-17,20-21H,2-7,9H2,1H3/t11-,12-,13-,15+,16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.403 g/mol  logS: -2.61059  SlogP: 2.4599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120825  Sterimol/B1: 1.969  Sterimol/B2: 3.60915  Sterimol/B3: 4.67536
  Sterimol/B4: 5.21805  Sterimol/L: 14.2801 
 
 Surface and Volume Properties
  Accessible surface: 487.554  Positive charged surface: 357.318  Negative charged surface: 130.236  Volume: 287
  Hydrophobic surface: 342.83  Hydrophilic surface: 144.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.