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NCID-ZINC05368540

 MMsINC code: MMs02454878
Type: Neutral
Formula: C13H17NO4
SMILES:   O=C1N(C(CC)C(O)=O)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C13H17NO4/c1-2-8(13(17)18)14-11(15)9-6-3-4-7(5-6)10(9)12(14)16/h6-10H,2-5H2,1H3,(H,17,18)/t6-,7+,8-,9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=61.8868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.22705  SlogP: 0.8807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207536  Sterimol/B1: 2.12613  Sterimol/B2: 3.88994  Sterimol/B3: 4.03772
  Sterimol/B4: 6.72467  Sterimol/L: 11.2304 
 
 Surface and Volume Properties
  Accessible surface: 421.786  Positive charged surface: 280.921  Negative charged surface: 140.864  Volume: 228.375
  Hydrophobic surface: 277.27  Hydrophilic surface: 144.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02454879
NCID-ZINC05368540