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NCID-ZINC05758281

 MMsINC code: MMs02494578
Type: Neutral
Formula: C18H26O3
SMILES:   OC1CCC2C3C(C4C(=CC(=O)CC4)CC3)C(O)CC12C
InChI:   InChI=1/C18H26O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h8,12-17,20-21H,2-7,9H2,1H3/t12-,13-,14+,15-,16+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.403 g/mol  logS: -2.29074  SlogP: 2.4599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154213  Sterimol/B1: 2.14787  Sterimol/B2: 3.94911  Sterimol/B3: 4.98276
  Sterimol/B4: 5.33751  Sterimol/L: 13.4836 
 
 Surface and Volume Properties
  Accessible surface: 484.921  Positive charged surface: 355.654  Negative charged surface: 129.267  Volume: 289.625
  Hydrophobic surface: 341.901  Hydrophilic surface: 143.02
 
 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.