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PUBCHEM-ZINC01996779

 MMsINC code: MMs02839668
Type: Neutral
Formula: C13H20N2O2
SMILES:   O(CCNC(CC)C)C(=O)Nc1ccccc1
InChI:   InChI=1/C13H20N2O2/c1-3-11(2)14-9-10-17-13(16)15-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,15,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -2.28692  SlogP: 2.6232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700359  Sterimol/B1: 2.25686  Sterimol/B2: 3.94542  Sterimol/B3: 3.98662
  Sterimol/B4: 5.84404  Sterimol/L: 16.1793 
 
 Surface and Volume Properties
  Accessible surface: 519.032  Positive charged surface: 357.864  Negative charged surface: 161.168  Volume: 248.875
  Hydrophobic surface: 412.343  Hydrophilic surface: 106.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02839669
PUBCHEM-ZINC01996779