MMsINC Database Search


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MMsINC code: MMs00071863

Type: Neutral
Formula: C₁₉H₁₃ClO₄

SMILES:

Clc1ccc(cc1)C=1OC(=O)/C(/C=1)=C/c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H13ClO4/c1-23-18(21)14-4-2-12(3-5-14)10-15-11-17(24-19(15)22)13-6-8-16(20)9-7-13/h2-11H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.703 kcal/mol

Physical Properties
Molecular Weight: 340.762 g/mol	logS: -6.20636	SlogP: 4.1079	Reactive groups: 0

Topological Properties
Globularity: 0.0123144	Sterimol/B1: 2.33812	Sterimol/B2: 2.98713	Sterimol/B3: 4.00502
Sterimol/B4: 7.8545	Sterimol/L: 17.7564

Surface and Volume Properties
Accessible surface: 595.235	Positive charged surface: 303.478	Negative charged surface: 291.756	Volume: 306.625
Hydrophobic surface: 487.816	Hydrophilic surface: 107.419

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.