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ASINEX-ZINC01758046

 MMsINC code: MMs00256416
Type: Neutral
Formula: C11H17NO3
SMILES:   o1cccc1C(OCCN(CC)CC)=O
InChI:   InChI=1/C11H17NO3/c1-3-12(4-2)7-9-15-11(13)10-6-5-8-14-10/h5-6,8H,3-4,7,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -2.07049  SlogP: 1.7782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756818  Sterimol/B1: 2.66078  Sterimol/B2: 2.91201  Sterimol/B3: 4.16478
  Sterimol/B4: 5.69275  Sterimol/L: 13.7686 
 
 Surface and Volume Properties
  Accessible surface: 459.73  Positive charged surface: 301.874  Negative charged surface: 157.856  Volume: 217.125
  Hydrophobic surface: 364.371  Hydrophilic surface: 95.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00256417
ASINEX-ZINC01758046