MMsINC Database Search


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MMsINC code: MMs00596563

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)CC=1C(=O)Nc2c(cccc2)C=1O

InChI:

InChI=1/C18H15ClN2O3/c19-14-7-3-1-5-11(14)10-20-16(22)9-13-17(23)12-6-2-4-8-15(12)21-18(13)24/h1-8H,9-10H2,(H,20,22)(H2,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.144 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -4.45554	SlogP: 3.5341	Reactive groups: 0

Topological Properties
Globularity: 0.02999	Sterimol/B1: 3.12113	Sterimol/B2: 3.43514	Sterimol/B3: 3.47211
Sterimol/B4: 5.63887	Sterimol/L: 18.4121

Surface and Volume Properties
Accessible surface: 577.29	Positive charged surface: 308.689	Negative charged surface: 268.601	Volume: 306.5
Hydrophobic surface: 440.27	Hydrophilic surface: 137.02

Pharmacophoric Properties
Hydrogen bond donors: 3	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.