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NCID-ZINC05707066

 MMsINC code: MMs02487905
Type: Neutral
Formula: C12H17NO4
SMILES:   OC(C(O)C(=O)NCc1ccccc1)C(O)C
InChI:   InChI=1/C12H17NO4/c1-8(14)10(15)11(16)12(17)13-7-9-5-3-2-4-6-9/h2-6,8,10-11,14-16H,7H2,1H3,(H,13,17)/t8-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=57.4478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.2506  SlogP: -0.3282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106287  Sterimol/B1: 2.25813  Sterimol/B2: 3.31892  Sterimol/B3: 3.8517
  Sterimol/B4: 6.32029  Sterimol/L: 13.7525 
 
 Surface and Volume Properties
  Accessible surface: 474.392  Positive charged surface: 293.673  Negative charged surface: 180.72  Volume: 231.625
  Hydrophobic surface: 300.123  Hydrophilic surface: 174.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.