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CHEMBRIDGE-ZINC04628831

 MMsINC code: MMs00773775
Type: Ionized
Formula: C16H26NO3-
SMILES:   O=C(NCC(CCCC)CC)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C16H27NO3/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16(19)20/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.55463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.74249  SlogP: 1.6513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109777  Sterimol/B1: 2.06304  Sterimol/B2: 4.09521  Sterimol/B3: 4.90975
  Sterimol/B4: 8.00759  Sterimol/L: 16.3607 
 
 Surface and Volume Properties
  Accessible surface: 557.366  Positive charged surface: 392.756  Negative charged surface: 164.61  Volume: 296.625
  Hydrophobic surface: 394.574  Hydrophilic surface: 162.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00773774
CHEMBRIDGE-ZINC04628831