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PUBCHEM-ZINC06762904

 MMsINC code: MMs03856329
Type: Ionized
Formula: C18H30N3O6-
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C18H31N3O6/c1-11(2)14(16(24)25)20-15(23)12-6-8-21(9-7-12)13(22)10-19-17(26)27-18(3,4)5/h11-12,14H,6-10H2,1-5H3,(H,19,26)(H,20,23)(H,24,25)/p-1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=29.8948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.453 g/mol  logS: -2.35661  SlogP: -0.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379009  Sterimol/B1: 2.38771  Sterimol/B2: 4.28276  Sterimol/B3: 5.16468
  Sterimol/B4: 5.18373  Sterimol/L: 21.0433 
 
 Surface and Volume Properties
  Accessible surface: 691.998  Positive charged surface: 475.582  Negative charged surface: 216.416  Volume: 372.125
  Hydrophobic surface: 427.063  Hydrophilic surface: 264.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03856328
PUBCHEM-ZINC06762904