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PUBCHEM-ZINC06093459

 MMsINC code: MMs03539687
Type: Neutral
Formula: C10H13NO4
SMILES:   OC(=O)c1ncc(cc1)CCC(O)CO
InChI:   InChI=1/C10H13NO4/c12-6-8(13)3-1-7-2-4-9(10(14)15)11-5-7/h2,4-5,8,12-13H,1,3,6H2,(H,14,15)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.217 g/mol  logS: -0.08078  SlogP: 0.06557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669955  Sterimol/B1: 2.41571  Sterimol/B2: 2.70256  Sterimol/B3: 3.59794
  Sterimol/B4: 4.81979  Sterimol/L: 14.877 
 
 Surface and Volume Properties
  Accessible surface: 425.53  Positive charged surface: 285.681  Negative charged surface: 139.849  Volume: 194.5
  Hydrophobic surface: 213.714  Hydrophilic surface: 211.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03539688
PUBCHEM-ZINC06093459