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CHEMDIV-ZINC00197693

 MMsINC code: MMs00838044
Type: Neutral
Formula: C10H13NO2
SMILES:   O1c2c(OCC1C(N)C)cccc2
InChI:   InChI=1/C10H13NO2/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,7,10H,6,11H2,1H3/t7-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.65305  SlogP: 1.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423322  Sterimol/B1: 2.42496  Sterimol/B2: 2.57708  Sterimol/B3: 3.09319
  Sterimol/B4: 5.34999  Sterimol/L: 12.084 
 
 Surface and Volume Properties
  Accessible surface: 373.332  Positive charged surface: 257.248  Negative charged surface: 116.084  Volume: 178.625
  Hydrophobic surface: 288.13  Hydrophilic surface: 85.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00838045
CHEMDIV-ZINC00197693