MMsINC Database Search


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MMsINC code: MMs03329048

Type: Neutral
Formula: C₁₉H₁₆Cl₂O₅

SMILES:

Clc1cc(cc(OC)c1OC)\C=C\C(OCC(=O)c1ccc(Cl)cc1)=O

InChI:

InChI=1/C19H16Cl2O5/c1-24-17-10-12(9-15(21)19(17)25-2)3-8-18(23)26-11-16(22)13-4-6-14(20)7-5-13/h3-10H,11H2,1-2H3/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.439 kcal/mol

Physical Properties
Molecular Weight: 395.238 g/mol	logS: -5.94102	SlogP: 4.4499	Reactive groups: 0

Topological Properties
Globularity: 0.00716512	Sterimol/B1: 2.02062	Sterimol/B2: 2.58901	Sterimol/B3: 2.91811
Sterimol/B4: 8.19063	Sterimol/L: 21.8954

Surface and Volume Properties
Accessible surface: 669.42	Positive charged surface: 347.254	Negative charged surface: 322.166	Volume: 346.25
Hydrophobic surface: 572.018	Hydrophilic surface: 97.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.