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IBS-ZINC02274899

 MMsINC code: MMs01821444
Type: Neutral
Formula: C14H19NO4
SMILES:   O(CCCCC)c1ccccc1C(=O)NCC(O)=O
InChI:   InChI=1/C14H19NO4/c1-2-3-6-9-19-12-8-5-4-7-11(12)14(18)15-10-13(16)17/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,15,18)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -3.13665  SlogP: 2.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151322  Sterimol/B1: 2.3782  Sterimol/B2: 2.38428  Sterimol/B3: 3.92576
  Sterimol/B4: 7.24869  Sterimol/L: 17.1265 
 
 Surface and Volume Properties
  Accessible surface: 541.312  Positive charged surface: 367.773  Negative charged surface: 173.539  Volume: 261.25
  Hydrophobic surface: 373.541  Hydrophilic surface: 167.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01821445
IBS-ZINC02274899