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NCID-ZINC04972533

 MMsINC code: MMs02421261
Type: Neutral
Formula: C17H20O3
SMILES:   O1C2C3(C(CCC2O)CCc2c3c1cc(OC)c2)C=C
InChI:   InChI=1/C17H20O3/c1-3-17-11-5-4-10-8-12(19-2)9-14(15(10)17)20-16(17)13(18)7-6-11/h3,8-9,11,13,16,18H,1,4-7H2,2H3/t11-,13-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.344 g/mol  logS: -3.66702  SlogP: 2.59707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194846  Sterimol/B1: 2.91366  Sterimol/B2: 3.30966  Sterimol/B3: 5.59327
  Sterimol/B4: 5.97817  Sterimol/L: 13.4174 
 
 Surface and Volume Properties
  Accessible surface: 466.723  Positive charged surface: 349.987  Negative charged surface: 116.736  Volume: 264.375
  Hydrophobic surface: 373.085  Hydrophilic surface: 93.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.