MMsINC Database Search


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MMsINC code: MMs02945164

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1c2c(nccc2)c(OCCOc2cc(OC)ccc2)cc1

InChI:

InChI=1/C18H16ClNO3/c1-21-13-4-2-5-14(12-13)22-10-11-23-17-8-7-16(19)15-6-3-9-20-18(15)17/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.594 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -4.65319	SlogP: 4.3546	Reactive groups: 0

Topological Properties
Globularity: 0.0431916	Sterimol/B1: 2.2544	Sterimol/B2: 3.4516	Sterimol/B3: 4.43024
Sterimol/B4: 5.98013	Sterimol/L: 17.9777

Surface and Volume Properties
Accessible surface: 597.671	Positive charged surface: 370.753	Negative charged surface: 221.247	Volume: 303.125
Hydrophobic surface: 557.05	Hydrophilic surface: 40.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.