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ASINEX-ZINC04384453

 MMsINC code: MMs00329183
Type: Neutral
Formula: C10H13NO3
SMILES:   o1c(ccc1C=O)CN1CCOCC1
InChI:   InChI=1/C10H13NO3/c12-8-10-2-1-9(14-10)7-11-3-5-13-6-4-11/h1-2,8H,3-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -1.45841  SlogP: 1.1907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109502  Sterimol/B1: 2.34347  Sterimol/B2: 2.45588  Sterimol/B3: 4.03306
  Sterimol/B4: 5.79288  Sterimol/L: 12.6211 
 
 Surface and Volume Properties
  Accessible surface: 401.915  Positive charged surface: 301.541  Negative charged surface: 100.374  Volume: 186.875
  Hydrophobic surface: 310.003  Hydrophilic surface: 91.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00329184
ASINEX-ZINC04384453