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PUBCHEM-ZINC05158056

 MMsINC code: MMs03214382
Type: Neutral
Formula: C13H15NO4
SMILES:   OC(=O)CN(Cc1ccccc1C=C)CC(O)=O
InChI:   InChI=1/C13H15NO4/c1-2-10-5-3-4-6-11(10)7-14(8-12(15)16)9-13(17)18/h2-6H,1,7-9H2,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=93.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -2.3447  SlogP: 1.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111439  Sterimol/B1: 2.52165  Sterimol/B2: 3.28338  Sterimol/B3: 3.43673
  Sterimol/B4: 7.9474  Sterimol/L: 12.0787 
 
 Surface and Volume Properties
  Accessible surface: 454.246  Positive charged surface: 261.104  Negative charged surface: 193.142  Volume: 235.125
  Hydrophobic surface: 242.237  Hydrophilic surface: 212.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03214383
PUBCHEM-ZINC05158056