MMsINC Database Search


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MMsINC code: MMs00798161

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₃

SMILES:

Clc1cc(NC(=O)c2ccc(OCC)cc2)cc(Cl)c1O

InChI:

InChI=1/C15H13Cl2NO3/c1-2-21-11-5-3-9(4-6-11)15(20)18-10-7-12(16)14(19)13(17)8-10/h3-8,19H,2H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7311 kcal/mol

Physical Properties
Molecular Weight: 326.179 g/mol	logS: -4.83909	SlogP: 4.35	Reactive groups: 0

Topological Properties
Globularity: 0.0129591	Sterimol/B1: 2.71289	Sterimol/B2: 3.10429	Sterimol/B3: 4.27759
Sterimol/B4: 4.93696	Sterimol/L: 17.7066

Surface and Volume Properties
Accessible surface: 554.21	Positive charged surface: 267.767	Negative charged surface: 286.444	Volume: 280.875
Hydrophobic surface: 445.655	Hydrophilic surface: 108.555

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.