MMsINC Database Search


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MMsINC code: MMs00118453

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₂

SMILES:

Clc1cc2c3cc(Cl)ccc3n(c2cc1)CCC(OCC)=O

InChI:

InChI=1/C17H15Cl2NO2/c1-2-22-17(21)7-8-20-15-5-3-11(18)9-13(15)14-10-12(19)4-6-16(14)20/h3-6,9-10H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3846 kcal/mol

Physical Properties
Molecular Weight: 336.218 g/mol	logS: -5.50135	SlogP: 5.3209	Reactive groups: 1

Topological Properties
Globularity: 0.0501133	Sterimol/B1: 2.10141	Sterimol/B2: 4.37435	Sterimol/B3: 6.27087
Sterimol/B4: 6.27889	Sterimol/L: 15.5406

Surface and Volume Properties
Accessible surface: 574.536	Positive charged surface: 265.654	Negative charged surface: 297.504	Volume: 300
Hydrophobic surface: 511.867	Hydrophilic surface: 62.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.