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CHEMBRIDGE-ZINC02825517

 MMsINC code: MMs00721032
Type: Neutral
Formula: C13H21NO
SMILES:   O(CCNC(CC)C)c1ccccc1C
InChI:   InChI=1/C13H21NO/c1-4-12(3)14-9-10-15-13-8-6-5-7-11(13)2/h5-8,12,14H,4,9-10H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.21886  SlogP: 2.76192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948331  Sterimol/B1: 2.38991  Sterimol/B2: 2.82752  Sterimol/B3: 4.81922
  Sterimol/B4: 5.61799  Sterimol/L: 14.0042 
 
 Surface and Volume Properties
  Accessible surface: 474.41  Positive charged surface: 333.092  Negative charged surface: 141.319  Volume: 237.25
  Hydrophobic surface: 427.438  Hydrophilic surface: 46.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00721033
CHEMBRIDGE-ZINC02825517