MMsINC Database Search


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MMsINC code: MMs01732488

Type: Neutral
Formula: C₁₉H₁₆ClNO₃

SMILES:

Clc1cc2c(nc(O)c(CC(OCC)=O)c2-c2ccccc2)cc1

InChI:

InChI=1/C19H16ClNO3/c1-2-24-17(22)11-15-18(12-6-4-3-5-7-12)14-10-13(20)8-9-16(14)21-19(15)23/h3-10H,2,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9195 kcal/mol

Physical Properties
Molecular Weight: 341.794 g/mol	logS: -5.85381	SlogP: 4.36637	Reactive groups: 1

Topological Properties
Globularity: 0.0942589	Sterimol/B1: 3.17709	Sterimol/B2: 4.02148	Sterimol/B3: 4.65313
Sterimol/B4: 6.94733	Sterimol/L: 15.5021

Surface and Volume Properties
Accessible surface: 565.66	Positive charged surface: 308.281	Negative charged surface: 252.015	Volume: 313.75
Hydrophobic surface: 445.601	Hydrophilic surface: 120.059

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.