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ASINEX-ZINC04943934

 MMsINC code: MMs00408497
Type: Neutral
Formula: C11H12N2O3
SMILES:   Oc1cc2nc(n(c2cc1)CCC(O)=O)C
InChI:   InChI=1/C11H12N2O3/c1-7-12-9-6-8(14)2-3-10(9)13(7)5-4-11(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=13.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -1.20669  SlogP: 1.79142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586925  Sterimol/B1: 2.45975  Sterimol/B2: 2.78874  Sterimol/B3: 2.90309
  Sterimol/B4: 7.00565  Sterimol/L: 13.2618 
 
 Surface and Volume Properties
  Accessible surface: 426.9  Positive charged surface: 254.062  Negative charged surface: 172.839  Volume: 202.5
  Hydrophobic surface: 249.142  Hydrophilic surface: 177.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00408498
ASINEX-ZINC04943934