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CHEMDIV-ZINC06751299

 MMsINC code: MMs01014242
Type: Neutral
Formula: C16H18N2O4
SMILES:   O=C1N(CC(=O)N2C1CCCC2)Cc1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H18N2O4/c19-14-10-17(15(20)13-3-1-2-8-18(13)14)9-11-4-6-12(7-5-11)16(21)22/h4-7,13H,1-3,8-10H2,(H,21,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -2.36399  SlogP: 1.3745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746567  Sterimol/B1: 2.88384  Sterimol/B2: 3.03316  Sterimol/B3: 4.32222
  Sterimol/B4: 5.70849  Sterimol/L: 16.1845 
 
 Surface and Volume Properties
  Accessible surface: 514.216  Positive charged surface: 341.243  Negative charged surface: 172.973  Volume: 279.625
  Hydrophobic surface: 343.835  Hydrophilic surface: 170.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01014243
CHEMDIV-ZINC06751299