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NIH-ZINC04006335

MMsINC code: MMs02526914

Type: Neutral
Formula: C14H17NO3
SMILES:   O(C(C)C)c1ccc(cc1)CC1CC(=O)NC1=O
InChI:   InChI=1/C14H17NO3/c1-9(2)18-12-5-3-10(4-6-12)7-11-8-13(16)15-14(11)17/h3-6,9,11H,7-8H2,1-2H3,(H,15,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=34.6545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -2.47183  SlogP: 1.67897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673567  Sterimol/B1: 2.5245  Sterimol/B2: 3.70351  Sterimol/B3: 4.49953
  Sterimol/B4: 4.72407  Sterimol/L: 15.1852 
 
 Surface and Volume Properties
  Accessible surface: 479.055  Positive charged surface: 307.709  Negative charged surface: 171.346  Volume: 241.5
  Hydrophobic surface: 317.664  Hydrophilic surface: 161.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.