MMsINC Database Search


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MMsINC code: MMs02990364

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₂

SMILES:

Clc1cc(NC(=O)\C=C\c2ccccc2)cc(Cl)c1O

InChI:

InChI=1/C15H11Cl2NO2/c16-12-8-11(9-13(17)15(12)20)18-14(19)7-6-10-4-2-1-3-5-10/h1-9,20H,(H,18,19)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2172 kcal/mol

Physical Properties
Molecular Weight: 308.164 g/mol	logS: -4.96732	SlogP: 4.3509	Reactive groups: 0

Topological Properties
Globularity: 0.00987677	Sterimol/B1: 2.68171	Sterimol/B2: 3.12895	Sterimol/B3: 3.89599
Sterimol/B4: 5.21476	Sterimol/L: 17.1259

Surface and Volume Properties
Accessible surface: 536.223	Positive charged surface: 224.17	Negative charged surface: 312.053	Volume: 265.5
Hydrophobic surface: 450.468	Hydrophilic surface: 85.755

Pharmacophoric Properties
Hydrogen bond donors: 2	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.