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APOLLO-ZINC00143617

 MMsINC code: MMs00043547
Type: Neutral
Formula: C10H11NO4
SMILES:   o1cccc1CN1CC(CC1=O)C(O)=O
InChI:   InChI=1/C10H11NO4/c12-9-4-7(10(13)14)5-11(9)6-8-2-1-3-15-8/h1-3,7H,4-6H2,(H,13,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=5.58532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -0.95967  SlogP: 0.9791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226394  Sterimol/B1: 2.99401  Sterimol/B2: 3.80583  Sterimol/B3: 4.06333
  Sterimol/B4: 4.80209  Sterimol/L: 10.3481 
 
 Surface and Volume Properties
  Accessible surface: 393.094  Positive charged surface: 241.982  Negative charged surface: 151.112  Volume: 187.875
  Hydrophobic surface: 261.522  Hydrophilic surface: 131.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00043548
APOLLO-ZINC00143617