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SIAL-ZINC04534109

 MMsINC code: MMs03919081
Type: Neutral
Formula: C9H18N2O3
SMILES:   O(C(=O)C(NC(=O)C)CCCCN)C
InChI:   InChI=1/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=36.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -0.47531  SlogP: -0.2069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892146  Sterimol/B1: 1.969  Sterimol/B2: 2.87007  Sterimol/B3: 3.50863
  Sterimol/B4: 8.29929  Sterimol/L: 13.5554 
 
 Surface and Volume Properties
  Accessible surface: 447.001  Positive charged surface: 358.557  Negative charged surface: 88.444  Volume: 204.625
  Hydrophobic surface: 311.067  Hydrophilic surface: 135.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03919082
SIAL-ZINC04534109