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NCID-ZINC05734835

 MMsINC code: MMs02492714
Type: Ionized
Formula: C10H20NO2+
SMILES:   O(C(=O)CCC1[NH2+]CCCC1)CC
InChI:   InChI=1/C10H19NO2/c1-2-13-10(12)7-6-9-5-3-4-8-11-9/h9,11H,2-8H2,1H3/p+1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.56425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.275 g/mol  logS: -0.90631  SlogP: 0.4456  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485117  Sterimol/B1: 2.73171  Sterimol/B2: 3.13696  Sterimol/B3: 3.28938
  Sterimol/B4: 4.35846  Sterimol/L: 14.919 
 
 Surface and Volume Properties
  Accessible surface: 437.614  Positive charged surface: 359.538  Negative charged surface: 78.0767  Volume: 201.75
  Hydrophobic surface: 342.125  Hydrophilic surface: 95.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02492713
NCID-ZINC05734835