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CHEMSTAR-ZINC02495684

 MMsINC code: MMs01081517
Type: Ionized
Formula: C9H10NO4-
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)/p-1

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Potential Energy
Epot(MMFF94)=1.74416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.182 g/mol  logS: -1.62256  SlogP: -0.4605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172193  Sterimol/B1: 2.36853  Sterimol/B2: 2.37175  Sterimol/B3: 3.63876
  Sterimol/B4: 4.38388  Sterimol/L: 14.9848 
 
 Surface and Volume Properties
  Accessible surface: 410.194  Positive charged surface: 220.996  Negative charged surface: 189.198  Volume: 179.75
  Hydrophobic surface: 251.088  Hydrophilic surface: 159.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01081516
CHEMSTAR-ZINC02495684