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CHEMDIV-ZINC04171500

 MMsINC code: MMs00930576
Type: Neutral
Formula: C13H17NO4
SMILES:   O(CCC)c1ccc(cc1)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C13H17NO4/c1-3-8-18-11-6-4-10(5-7-11)12(15)14-9(2)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,14,15)(H,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.43342  SlogP: 1.6783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298767  Sterimol/B1: 2.70611  Sterimol/B2: 2.83538  Sterimol/B3: 3.20969
  Sterimol/B4: 6.03564  Sterimol/L: 16.7532 
 
 Surface and Volume Properties
  Accessible surface: 508.503  Positive charged surface: 320.672  Negative charged surface: 187.832  Volume: 242
  Hydrophobic surface: 331.54  Hydrophilic surface: 176.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00930577
CHEMDIV-ZINC04171500