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ASINEX-ZINC04992555

 MMsINC code: MMs00424635
Type: Ionized
Formula: C11H10NO3-
SMILES:   O1N=C(CC1(C(=O)[O-])C)c1ccccc1
InChI:   InChI=1/C11H11NO3/c1-11(10(13)14)7-9(12-15-11)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=58.6604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.205 g/mol  logS: -2.5316  SlogP: 0.3196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808066  Sterimol/B1: 2.08434  Sterimol/B2: 3.20075  Sterimol/B3: 4.13413
  Sterimol/B4: 4.28534  Sterimol/L: 13.0582 
 
 Surface and Volume Properties
  Accessible surface: 393.15  Positive charged surface: 190.884  Negative charged surface: 202.266  Volume: 188.5
  Hydrophobic surface: 258.748  Hydrophilic surface: 134.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00424634
ASINEX-ZINC04992555