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CHEMDIV-ZINC00248470

 MMsINC code: MMs00846025
Type: Ionized
Formula: C15H26NO3-
SMILES:   O=C(NC(C(C)C)C(=O)[O-])C1CCC(CC1)CCC
InChI:   InChI=1/C15H27NO3/c1-4-5-11-6-8-12(9-7-11)14(17)16-13(10(2)3)15(18)19/h10-13H,4-9H2,1-3H3,(H,16,17)(H,18,19)/p-1/t11-,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -4.15033  SlogP: 1.4836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946669  Sterimol/B1: 2.39288  Sterimol/B2: 3.7734  Sterimol/B3: 5.08648
  Sterimol/B4: 5.70021  Sterimol/L: 16.0463 
 
 Surface and Volume Properties
  Accessible surface: 531.075  Positive charged surface: 372.649  Negative charged surface: 158.426  Volume: 284.125
  Hydrophobic surface: 382.205  Hydrophilic surface: 148.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00846024
CHEMDIV-ZINC00248470