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NCID-ZINC01744990

MMsINC code: MMs02360477

Type: Neutral
Formula: C14H17NO3
SMILES:   O1C(CC(N2CCOCC2)C1=O)c1ccccc1
InChI:   InChI=1/C14H17NO3/c16-14-12(15-6-8-17-9-7-15)10-13(18-14)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -2.30659  SlogP: 1.4709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078036  Sterimol/B1: 3.04204  Sterimol/B2: 3.23616  Sterimol/B3: 4.08246
  Sterimol/B4: 5.14625  Sterimol/L: 13.9993 
 
 Surface and Volume Properties
  Accessible surface: 457.92  Positive charged surface: 310.663  Negative charged surface: 147.257  Volume: 240.25
  Hydrophobic surface: 387.789  Hydrophilic surface: 70.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.