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IFLAB-ZINC03881211

 MMsINC code: MMs02006246
Type: Ionized
Formula: C12H24NO4+
SMILES:   O(C(=O)C([NH+](CC)CC)CC(OCC)=O)CC
InChI:   InChI=1/C12H23NO4/c1-5-13(6-2)10(12(15)17-8-4)9-11(14)16-7-3/h10H,5-9H2,1-4H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.327 g/mol  logS: -1.47114  SlogP: -0.204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.230644  Sterimol/B1: 2.15412  Sterimol/B2: 2.53307  Sterimol/B3: 6.4604
  Sterimol/B4: 7.20052  Sterimol/L: 15.0915 
 
 Surface and Volume Properties
  Accessible surface: 513.698  Positive charged surface: 392.34  Negative charged surface: 121.358  Volume: 260.125
  Hydrophobic surface: 376.668  Hydrophilic surface: 137.03
 
 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:


MMs02006245
IFLAB-ZINC03881211