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PUBCHEM-ZINC00405612

MMsINC code: MMs02676998

Type: Neutral
Formula: C14H19NO3
SMILES:   O(CC(=O)NC1CCCCC1O)c1ccccc1
InChI:   InChI=1/C14H19NO3/c16-13-9-5-4-8-12(13)15-14(17)10-18-11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10H2,(H,15,17)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -2.36121  SlogP: 1.4851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807222  Sterimol/B1: 3.34149  Sterimol/B2: 3.72331  Sterimol/B3: 4.36995
  Sterimol/B4: 4.46793  Sterimol/L: 15.2515 
 
 Surface and Volume Properties
  Accessible surface: 496.394  Positive charged surface: 328.671  Negative charged surface: 167.723  Volume: 248.75
  Hydrophobic surface: 406.893  Hydrophilic surface: 89.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.