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NCID-ZINC01578780

 MMsINC code: MMs02236732
Type: Ionized
Formula: C10H20NO3+
SMILES:   O(C(=O)CC(=O)C)CC[NH+](CC)CC
InChI:   InChI=1/C10H19NO3/c1-4-11(5-2)6-7-14-10(13)8-9(3)12/h4-8H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.274 g/mol  logS: -0.74726  SlogP: -0.5666  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113818  Sterimol/B1: 2.32872  Sterimol/B2: 2.67667  Sterimol/B3: 4.836
  Sterimol/B4: 5.72537  Sterimol/L: 13.4191 
 
 Surface and Volume Properties
  Accessible surface: 457.914  Positive charged surface: 327.246  Negative charged surface: 130.669  Volume: 216.625
  Hydrophobic surface: 321.649  Hydrophilic surface: 136.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02236731
NCID-ZINC01578780