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CHEMBLOCK-ZINC03056923

 MMsINC code: MMs00535067
Type: Neutral
Formula: C13H16N2O2
SMILES:   O(CCCc1c([nH]nc1O)C)c1ccccc1
InChI:   InChI=1/C13H16N2O2/c1-10-12(13(16)15-14-10)8-5-9-17-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=40.3641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -2.16514  SlogP: 2.43529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788662  Sterimol/B1: 1.969  Sterimol/B2: 3.81534  Sterimol/B3: 3.84833
  Sterimol/B4: 6.68398  Sterimol/L: 15.3138 
 
 Surface and Volume Properties
  Accessible surface: 475.471  Positive charged surface: 301.795  Negative charged surface: 173.676  Volume: 234.875
  Hydrophobic surface: 343.376  Hydrophilic surface: 132.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00535068
CHEMBLOCK-ZINC03056923


MMs00535069
CHEMBLOCK-ZINC03056923