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CHEMDIV-ZINC00259000

 MMsINC code: MMs00847063
Type: Neutral
Formula: C10H11NO3
SMILES:   O1c2c(NCC1C(O)=O)cc(cc2)C
InChI:   InChI=1/C10H11NO3/c1-6-2-3-8-7(4-6)11-5-9(14-8)10(12)13/h2-4,9,11H,5H2,1H3,(H,12,13)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.85032  SlogP: 1.25252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301436  Sterimol/B1: 2.8856  Sterimol/B2: 2.94662  Sterimol/B3: 3.44228
  Sterimol/B4: 4.6237  Sterimol/L: 13.1172 
 
 Surface and Volume Properties
  Accessible surface: 389.964  Positive charged surface: 253.15  Negative charged surface: 136.814  Volume: 179.75
  Hydrophobic surface: 252.704  Hydrophilic surface: 137.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00847064
CHEMDIV-ZINC00259000