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CHEMSTAR-ZINC02495684

 MMsINC code: MMs01081516
Type: Neutral
Formula: C9H11NO4
SMILES:   o1cccc1C(=O)NCCCC(O)=O
InChI:   InChI=1/C9H11NO4/c11-8(12)4-1-5-10-9(13)7-3-2-6-14-7/h2-3,6H,1,4-5H2,(H,10,13)(H,11,12)

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Potential Energy
Epot(MMFF94)=4.16235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -1.36211  SlogP: 0.8742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147218  Sterimol/B1: 2.37433  Sterimol/B2: 2.37629  Sterimol/B3: 3.64041
  Sterimol/B4: 4.05297  Sterimol/L: 15.3167 
 
 Surface and Volume Properties
  Accessible surface: 415.434  Positive charged surface: 246.338  Negative charged surface: 169.096  Volume: 180.125
  Hydrophobic surface: 256.043  Hydrophilic surface: 159.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01081517
CHEMSTAR-ZINC02495684