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PUBCHEM-ZINC06201533

 MMsINC code: MMs03609053
Type: Neutral
Formula: C11H18N2O4
SMILES:   O1C(C)C(O)C(O)C1N1CC(=CCC1)C(=O)N
InChI:   InChI=1/C11H18N2O4/c1-6-8(14)9(15)11(17-6)13-4-2-3-7(5-13)10(12)16/h3,6,8-9,11,14-15H,2,4-5H2,1H3,(H2,12,16)/t6-,8+,9+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=69.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.275 g/mol  logS: -0.4075  SlogP: -1.4296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887264  Sterimol/B1: 2.76225  Sterimol/B2: 3.54404  Sterimol/B3: 3.95153
  Sterimol/B4: 4.91754  Sterimol/L: 13.4125 
 
 Surface and Volume Properties
  Accessible surface: 448.861  Positive charged surface: 334.433  Negative charged surface: 114.429  Volume: 224
  Hydrophobic surface: 235.033  Hydrophilic surface: 213.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.