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NCID-ZINC04428713

 MMsINC code: MMs02386974
Type: Neutral
Formula: C11H18N2O3
SMILES:   O=C1NC2CC(CCC2N1)CCCC(O)=O
InChI:   InChI=1/C11H18N2O3/c14-10(15)3-1-2-7-4-5-8-9(6-7)13-11(16)12-8/h7-9H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=15.9611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -1.1784  SlogP: 1.0914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517624  Sterimol/B1: 2.63403  Sterimol/B2: 3.01321  Sterimol/B3: 3.29075
  Sterimol/B4: 4.79472  Sterimol/L: 15.7666 
 
 Surface and Volume Properties
  Accessible surface: 441.014  Positive charged surface: 321.281  Negative charged surface: 119.732  Volume: 217.375
  Hydrophobic surface: 222.333  Hydrophilic surface: 218.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02386975
NCID-ZINC04428713