MMsINC Database Search


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MMsINC code: MMs01607860

Type: Neutral
Formula: C₁₉H₁₆ClNO₂

SMILES:

Clc1c2c(cccc2)c(OCC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C19H16ClNO2/c20-17-10-11-18(16-9-5-4-8-15(16)17)23-13-19(22)21-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5567 kcal/mol

Physical Properties
Molecular Weight: 325.795 g/mol	logS: -5.9879	SlogP: 4.4548	Reactive groups: 0

Topological Properties
Globularity: 0.0311831	Sterimol/B1: 3.61684	Sterimol/B2: 3.62383	Sterimol/B3: 4.37897
Sterimol/B4: 5.44464	Sterimol/L: 18.3283

Surface and Volume Properties
Accessible surface: 593.479	Positive charged surface: 303.297	Negative charged surface: 278.821	Volume: 310.125
Hydrophobic surface: 536.433	Hydrophilic surface: 57.046

Pharmacophoric Properties
Hydrogen bond donors: 1	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.