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CHEMBRIDGE-ZINC02566585

 MMsINC code: MMs00712339
Type: Neutral
Formula: C12H17NO2
SMILES:   O(C(=O)CCNC(C)c1ccccc1)C
InChI:   InChI=1/C12H17NO2/c1-10(11-6-4-3-5-7-11)13-9-8-12(14)15-2/h3-7,10,13H,8-9H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.74268  SlogP: 1.9958  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0742337  Sterimol/B1: 2.21908  Sterimol/B2: 2.42166  Sterimol/B3: 4.665
  Sterimol/B4: 5.66496  Sterimol/L: 15.6154 
 
 Surface and Volume Properties
  Accessible surface: 469.006  Positive charged surface: 325.612  Negative charged surface: 143.393  Volume: 219.875
  Hydrophobic surface: 393.024  Hydrophilic surface: 75.982
 
 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


MMs00712340
CHEMBRIDGE-ZINC02566585