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CHEMDIV-ZINC00207531

 MMsINC code: MMs00839817
Type: Neutral
Formula: C14H17NO5
SMILES:   OC(=O)c1cc(NC(=O)CCC(CC)C(O)=O)ccc1
InChI:   InChI=1/C14H17NO5/c1-2-9(13(17)18)6-7-12(16)15-11-5-3-4-10(8-11)14(19)20/h3-5,8-9H,2,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.292 g/mol  logS: -2.23481  SlogP: 2.2143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287925  Sterimol/B1: 2.41076  Sterimol/B2: 2.58959  Sterimol/B3: 3.33013
  Sterimol/B4: 6.79584  Sterimol/L: 14.8108 
 
 Surface and Volume Properties
  Accessible surface: 525.04  Positive charged surface: 330.087  Negative charged surface: 194.953  Volume: 259.625
  Hydrophobic surface: 280.031  Hydrophilic surface: 245.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00839818
CHEMDIV-ZINC00207531