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PUBCHEM-ZINC02005479

 MMsINC code: MMs02845832
Type: Neutral
Formula: C16H11Cl2NO3
SMILES:   Clc1cc(ccc1Cl)-c1oc2c(n1)cc(cc2)C(C(O)=O)C
InChI:   InChI=1/C16H11Cl2NO3/c1-8(16(20)21)9-3-5-14-13(7-9)19-15(22-14)10-2-4-11(17)12(18)6-10/h2-8H,1H3,(H,20,21)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.174 g/mol  logS: -6.40177  SlogP: 4.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373191  Sterimol/B1: 2.3641  Sterimol/B2: 4.69899  Sterimol/B3: 4.71827
  Sterimol/B4: 5.02603  Sterimol/L: 17.6764 
 
 Surface and Volume Properties
  Accessible surface: 544.086  Positive charged surface: 252.152  Negative charged surface: 291.935  Volume: 282.875
  Hydrophobic surface: 400.239  Hydrophilic surface: 143.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02845833
PUBCHEM-ZINC02005479