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IFLAB-ZINC03881253

 MMsINC code: MMs02006304
Type: Ionized
Formula: C10H20NO4+
SMILES:   O(C(=O)C([NH+](CC)CC)CC(OC)=O)C
InChI:   InChI=1/C10H19NO4/c1-5-11(6-2)8(10(13)15-4)7-9(12)14-3/h8H,5-7H2,1-4H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.273 g/mol  logS: -0.81672  SlogP: -0.9842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24008  Sterimol/B1: 2.11632  Sterimol/B2: 2.70871  Sterimol/B3: 5.986
  Sterimol/B4: 6.69608  Sterimol/L: 12.0635 
 
 Surface and Volume Properties
  Accessible surface: 460.058  Positive charged surface: 365.938  Negative charged surface: 94.1197  Volume: 225.125
  Hydrophobic surface: 345.662  Hydrophilic surface: 114.396
 
 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:


MMs02006303
IFLAB-ZINC03881253