MMsINC Database Search


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MMsINC code: MMs01945343

Type: Neutral
Formula: C₁₉H₁₄Cl₂O₄

SMILES:

Clc1cccc(Cl)c1\C=C/1\Oc2c(ccc(OC(=O)C(C)C)c2)C\1=O

InChI:

InChI=1/C19H14Cl2O4/c1-10(2)19(23)24-11-6-7-12-16(8-11)25-17(18(12)22)9-13-14(20)4-3-5-15(13)21/h3-10H,1-2H3/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.501 kcal/mol

Physical Properties
Molecular Weight: 377.223 g/mol	logS: -6.77413	SlogP: 5.171	Reactive groups: 1

Topological Properties
Globularity: 0.0567605	Sterimol/B1: 3.39579	Sterimol/B2: 4.09831	Sterimol/B3: 5.35919
Sterimol/B4: 6.16908	Sterimol/L: 16.7465

Surface and Volume Properties
Accessible surface: 606.888	Positive charged surface: 300.907	Negative charged surface: 305.981	Volume: 329
Hydrophobic surface: 494.926	Hydrophilic surface: 111.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.