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AURORAFEINCHEMIE-ZINC05384325

 MMsINC code: MMs00474988
Type: Ionized
Formula: C18H36N3O4+
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C([NH3+])CC(C)C)CC(C)C)C(C)C)C
InChI:   InChI=1/C18H35N3O4/c1-10(2)8-13(19)16(22)20-14(9-11(3)4)17(23)21-15(12(5)6)18(24)25-7/h10-15H,8-9,19H2,1-7H3,(H,20,22)(H,21,23)/p+1/t13-,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=52.8534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.503 g/mol  logS: -3.86041  SlogP: 0.4877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104726  Sterimol/B1: 2.22882  Sterimol/B2: 4.54134  Sterimol/B3: 5.69899
  Sterimol/B4: 8.38846  Sterimol/L: 16.8601 
 
 Surface and Volume Properties
  Accessible surface: 692.319  Positive charged surface: 527.271  Negative charged surface: 165.048  Volume: 380.625
  Hydrophobic surface: 458.62  Hydrophilic surface: 233.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs00474987
AURORAFEINCHEMIE-ZINC05384325