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CHEMBRIDGE-ZINC04309378

 MMsINC code: MMs00767823
Type: Neutral
Formula: C13H21NO
SMILES:   O(C)c1ccccc1CNC(CC)CC
InChI:   InChI=1/C13H21NO/c1-4-12(5-2)14-10-11-8-6-7-9-13(11)15-3/h6-9,12,14H,4-5,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.23372  SlogP: 3.2398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714741  Sterimol/B1: 2.66127  Sterimol/B2: 3.69842  Sterimol/B3: 3.75829
  Sterimol/B4: 6.03486  Sterimol/L: 12.9528 
 
 Surface and Volume Properties
  Accessible surface: 457.784  Positive charged surface: 342.734  Negative charged surface: 115.05  Volume: 237.875
  Hydrophobic surface: 400.665  Hydrophilic surface: 57.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00767824
CHEMBRIDGE-ZINC04309378