MMsINC Database Search


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MMsINC code: MMs02226978

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)-c1ncc2cc(OC)c(OC)cc2c1

InChI:

InChI=1/C17H13Cl2NO2/c1-21-16-7-11-6-15(10-3-4-13(18)14(19)5-10)20-9-12(11)8-17(16)22-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.383 kcal/mol

Physical Properties
Molecular Weight: 334.202 g/mol	logS: -5.96914	SlogP: 5.2258	Reactive groups: 0

Topological Properties
Globularity: 0.00632947	Sterimol/B1: 2.18755	Sterimol/B2: 2.3745	Sterimol/B3: 2.38169
Sterimol/B4: 7.97325	Sterimol/L: 17.1998

Surface and Volume Properties
Accessible surface: 557.071	Positive charged surface: 310.111	Negative charged surface: 230.353	Volume: 294.625
Hydrophobic surface: 526.651	Hydrophilic surface: 30.42

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.