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NCID-ZINC01621752

 MMsINC code: MMs02269607
Type: Ionized
Formula: C11H19N2O2+
SMILES:   O(C(=O)C1[NH+](CCC1)CCCC#N)CC
InChI:   InChI=1/C11H18N2O2/c1-2-15-11(14)10-6-5-9-13(10)8-4-3-7-12/h10H,2-6,8-9H2,1H3/p+1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -1.21286  SlogP: -0.099416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795513  Sterimol/B1: 2.73569  Sterimol/B2: 2.92199  Sterimol/B3: 3.38195
  Sterimol/B4: 6.28647  Sterimol/L: 15.6606 
 
 Surface and Volume Properties
  Accessible surface: 470.146  Positive charged surface: 353.082  Negative charged surface: 117.064  Volume: 224
  Hydrophobic surface: 323.373  Hydrophilic surface: 146.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02269606
NCID-ZINC01621752