MMsINC Database Search


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MMsINC code: MMs00589002

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(cccc2)c(c1)C(OC)=O

InChI:

InChI=1/C17H11Cl2NO2/c1-22-17(21)12-9-16(10-6-7-13(18)14(19)8-10)20-15-5-3-2-4-11(12)15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3656 kcal/mol

Physical Properties
Molecular Weight: 332.186 g/mol	logS: -6.21891	SlogP: 4.9952	Reactive groups: 0

Topological Properties
Globularity: 0.00475135	Sterimol/B1: 2.3153	Sterimol/B2: 2.4252	Sterimol/B3: 2.43888
Sterimol/B4: 9.99498	Sterimol/L: 15.0205

Surface and Volume Properties
Accessible surface: 536.534	Positive charged surface: 250.386	Negative charged surface: 276.033	Volume: 288.625
Hydrophobic surface: 484.354	Hydrophilic surface: 52.18

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.