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CHEMBRIDGE-ZINC00191542

 MMsINC code: MMs00594447
Type: Neutral
Formula: C15H19NO3
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C)=C(CO)C1=O
InChI:   InChI=1/C15H19NO3/c1-4-16(5-2)11-6-7-12-10(3)13(9-17)15(18)19-14(12)8-11/h6-8,17H,4-5,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -3.49028  SlogP: 2.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533777  Sterimol/B1: 2.17911  Sterimol/B2: 2.34095  Sterimol/B3: 4.17359
  Sterimol/B4: 6.42433  Sterimol/L: 13.965 
 
 Surface and Volume Properties
  Accessible surface: 487.836  Positive charged surface: 329.502  Negative charged surface: 158.334  Volume: 259.25
  Hydrophobic surface: 316.319  Hydrophilic surface: 171.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.