MMsINC Database Search


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MMsINC code: MMs01711023

Type: Neutral
Formula: C₂₂H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(NC(=O)C1Oc2c(OC1)cccc2)c1ccccc1

InChI:

InChI=1/C22H18ClNO3/c23-17-12-10-16(11-13-17)21(15-6-2-1-3-7-15)24-22(25)20-14-26-18-8-4-5-9-19(18)27-20/h1-13,20-21H,14H2,(H,24,25)/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5135 kcal/mol

Physical Properties
Molecular Weight: 379.843 g/mol	logS: -6.07714	SlogP: 4.4811	Reactive groups: 0

Topological Properties
Globularity: 0.0857155	Sterimol/B1: 2.41872	Sterimol/B2: 3.38161	Sterimol/B3: 4.68122
Sterimol/B4: 10.1475	Sterimol/L: 17.1272

Surface and Volume Properties
Accessible surface: 644.835	Positive charged surface: 326.86	Negative charged surface: 317.975	Volume: 355
Hydrophobic surface: 595.493	Hydrophilic surface: 49.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.