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IFLAB-ZINC02710251

 MMsINC code: MMs01998100
Type: Ionized
Formula: C14H24NO3+
SMILES:   O(CC(O)C[NH2+]C(CC)CO)c1ccccc1C
InChI:   InChI=1/C14H23NO3/c1-3-12(9-16)15-8-13(17)10-18-14-7-5-4-6-11(14)2/h4-7,12-13,15-17H,3,8-10H2,1-2H3/p+1/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.35 g/mol  logS: -1.46218  SlogP: 0.06902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869246  Sterimol/B1: 2.26476  Sterimol/B2: 2.87222  Sterimol/B3: 5.37756
  Sterimol/B4: 6.23487  Sterimol/L: 15.9788 
 
 Surface and Volume Properties
  Accessible surface: 534.781  Positive charged surface: 394.406  Negative charged surface: 140.374  Volume: 271
  Hydrophobic surface: 433.743  Hydrophilic surface: 101.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01998099
IFLAB-ZINC02710251