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CHEMBRIDGE-ZINC04913224

 MMsINC code: MMs00810891
Type: Neutral
Formula: C13H21NO
SMILES:   O(CCN(C)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C13H21NO/c1-10-8-11(2)13(12(3)9-10)15-7-6-14(4)5/h8-9H,6-7H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.12801  SlogP: 2.55226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630336  Sterimol/B1: 2.81215  Sterimol/B2: 3.34662  Sterimol/B3: 3.87158
  Sterimol/B4: 5.48001  Sterimol/L: 13.6502 
 
 Surface and Volume Properties
  Accessible surface: 457.867  Positive charged surface: 354.706  Negative charged surface: 103.161  Volume: 238.125
  Hydrophobic surface: 454.911  Hydrophilic surface: 2.956
 
 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


MMs00810892
CHEMBRIDGE-ZINC04913224