MMsINC Database Search


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MMsINC code: MMs01412728

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H16ClNO3/c21-18-9-5-14(6-10-18)12-22-19(23)13-25-20(24)17-8-7-15-3-1-2-4-16(15)11-17/h1-11H,12-13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5704 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -6.31925	SlogP: 4.2328	Reactive groups: 0

Topological Properties
Globularity: 0.0215967	Sterimol/B1: 3.61859	Sterimol/B2: 3.61865	Sterimol/B3: 3.73254
Sterimol/B4: 4.4812	Sterimol/L: 22.0531

Surface and Volume Properties
Accessible surface: 639.05	Positive charged surface: 320.095	Negative charged surface: 307.883	Volume: 328.25
Hydrophobic surface: 543.158	Hydrophilic surface: 95.892

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.