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CHEMDIV-ZINC04143752

 MMsINC code: MMs00929230
Type: Neutral
Formula: C16H19ClN2O3
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCCC(C)C)cc1
InChI:   InChI=1/C16H19ClN2O3/c1-9(2)5-6-18-14(20)8-12-11-7-10(17)3-4-13(11)19-15(12)16(21)22/h3-4,7,9,19H,5-6,8H2,1-2H3,(H,18,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.792 g/mol  logS: -4.29841  SlogP: 3.22427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588964  Sterimol/B1: 2.20619  Sterimol/B2: 4.80712  Sterimol/B3: 5.57142
  Sterimol/B4: 7.14542  Sterimol/L: 16.1625 
 
 Surface and Volume Properties
  Accessible surface: 577.729  Positive charged surface: 339.203  Negative charged surface: 235.325  Volume: 299.625
  Hydrophobic surface: 385.255  Hydrophilic surface: 192.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00929231
CHEMDIV-ZINC04143752