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IFLAB-ZINC04339978

 MMsINC code: MMs02044137
Type: Neutral
Formula: C21H16ClNO5
SMILES:   Clc1cc2C=C(C3=CC(Oc4c3ccc(O)c4CN(C)C)=O)C(Oc2cc1)=O
InChI:   InChI=1/C21H16ClNO5/c1-23(2)10-16-17(24)5-4-13-14(9-19(25)28-20(13)16)15-8-11-7-12(22)3-6-18(11)27-21(15)26/h3-9,24H,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.814 g/mol  logS: -6.21443  SlogP: 3.6786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073555  Sterimol/B1: 4.20528  Sterimol/B2: 4.20657  Sterimol/B3: 4.26326
  Sterimol/B4: 6.03176  Sterimol/L: 17.7464 
 
 Surface and Volume Properties
  Accessible surface: 614.859  Positive charged surface: 362.697  Negative charged surface: 252.162  Volume: 345.5
  Hydrophobic surface: 467.335  Hydrophilic surface: 147.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02044138
IFLAB-ZINC04339978