MMsINC Database Search


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MMsINC code: MMs02844100

Type: Neutral
Formula: C₂₁H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)Cc1ccc(OCC(OCc2cccnc2)=O)cc1

InChI:

InChI=1/C21H18ClNO3/c22-19-7-3-16(4-8-19)12-17-5-9-20(10-6-17)25-15-21(24)26-14-18-2-1-11-23-13-18/h1-11,13H,12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2611 kcal/mol

Physical Properties
Molecular Weight: 367.832 g/mol	logS: -5.20386	SlogP: 4.71437	Reactive groups: 1

Topological Properties
Globularity: 0.0468476	Sterimol/B1: 3.37197	Sterimol/B2: 3.71224	Sterimol/B3: 4.19879
Sterimol/B4: 6.36949	Sterimol/L: 20.2295

Surface and Volume Properties
Accessible surface: 659.196	Positive charged surface: 381.778	Negative charged surface: 277.418	Volume: 346.5
Hydrophobic surface: 588.34	Hydrophilic surface: 70.856

Pharmacophoric Properties
Hydrogen bond donors: 0	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.