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PUBCHEM-ZINC06364469

 MMsINC code: MMs03688559
Type: Neutral
Formula: C15H30N2O3
SMILES:   OC(C(N)CC1CCCCC1)CN(CC(C)C)C(O)=O
InChI:   InChI=1/C15H30N2O3/c1-11(2)9-17(15(19)20)10-14(18)13(16)8-12-6-4-3-5-7-12/h11-14,18H,3-10,16H2,1-2H3,(H,19,20)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=28.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.416 g/mol  logS: -2.54422  SlogP: 2.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614652  Sterimol/B1: 2.852  Sterimol/B2: 3.99079  Sterimol/B3: 4.02961
  Sterimol/B4: 4.83951  Sterimol/L: 16.3452 
 
 Surface and Volume Properties
  Accessible surface: 539.432  Positive charged surface: 396.552  Negative charged surface: 142.88  Volume: 302.25
  Hydrophobic surface: 373.65  Hydrophilic surface: 165.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03688560
PUBCHEM-ZINC06364469