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PUBCHEM-ZINC06002653

 MMsINC code: MMs03484597
Type: Neutral
Formula: C12H18N2O2
SMILES:   OC(=O)C(NNCCc1ccccc1)CC
InChI:   InChI=1/C12H18N2O2/c1-2-11(12(15)16)14-13-9-8-10-6-4-3-5-7-10/h3-7,11,13-14H,2,8-9H2,1H3,(H,15,16)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=54.9074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.22739  SlogP: 1.18647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509729  Sterimol/B1: 2.23988  Sterimol/B2: 2.87704  Sterimol/B3: 3.32243
  Sterimol/B4: 6.39156  Sterimol/L: 14.3762 
 
 Surface and Volume Properties
  Accessible surface: 471.588  Positive charged surface: 309.708  Negative charged surface: 161.88  Volume: 228
  Hydrophobic surface: 341.329  Hydrophilic surface: 130.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03484598
PUBCHEM-ZINC06002653