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ASINEX-ZINC04992555

 MMsINC code: MMs00424634
Type: Neutral
Formula: C11H11NO3
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)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=48.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -2.27115  SlogP: 1.6543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884185  Sterimol/B1: 1.99059  Sterimol/B2: 3.45803  Sterimol/B3: 4.09246
  Sterimol/B4: 4.41921  Sterimol/L: 13.3072 
 
 Surface and Volume Properties
  Accessible surface: 405.092  Positive charged surface: 216.901  Negative charged surface: 188.191  Volume: 192.125
  Hydrophobic surface: 259.56  Hydrophilic surface: 145.532
 
 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


MMs00424635
ASINEX-ZINC04992555