MMsINC Database Search


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MMsINC code: MMs01268729

Type: Neutral
Formula: C₁₉H₁₆ClNO₄

SMILES:

Clc1cc(C(OCC(=O)c2c3c([nH]c2C)cccc3)=O)c(OC)cc1

InChI:

InChI=1/C19H16ClNO4/c1-11-18(13-5-3-4-6-15(13)21-11)16(22)10-25-19(23)14-9-12(20)7-8-17(14)24-2/h3-9,21H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.267 kcal/mol

Physical Properties
Molecular Weight: 357.793 g/mol	logS: -5.25382	SlogP: 4.17802	Reactive groups: 0

Topological Properties
Globularity: 0.103566	Sterimol/B1: 2.16816	Sterimol/B2: 5.37024	Sterimol/B3: 5.62507
Sterimol/B4: 8.32483	Sterimol/L: 16.7277

Surface and Volume Properties
Accessible surface: 617.752	Positive charged surface: 336.904	Negative charged surface: 276.028	Volume: 322.875
Hydrophobic surface: 522.737	Hydrophilic surface: 95.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.