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CHEMBRIDGE-ZINC02845042

 MMsINC code: MMs00725349
Type: Neutral
Formula: C13H21NO
SMILES:   O(CCNC)c1ccccc1C(C)(C)C
InChI:   InChI=1/C13H21NO/c1-13(2,3)11-7-5-6-8-12(11)15-10-9-14-4/h5-8,14H,9-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.90833  SlogP: 2.5823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110502  Sterimol/B1: 2.55931  Sterimol/B2: 3.44941  Sterimol/B3: 3.76048
  Sterimol/B4: 7.49397  Sterimol/L: 12.5555 
 
 Surface and Volume Properties
  Accessible surface: 451.186  Positive charged surface: 330.407  Negative charged surface: 120.779  Volume: 233.125
  Hydrophobic surface: 390.504  Hydrophilic surface: 60.682
 
 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


MMs00725350
CHEMBRIDGE-ZINC02845042