MMsINC Database Search


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MMsINC code: MMs02115467

Type: Neutral
Formula: C₁₄H₁₃Cl₂NO

SMILES:

Clc1cc(Cl)ccc1CC=1C(=CC(=O)NC=1C)C

InChI:

InChI=1/C14H13Cl2NO/c1-8-5-14(18)17-9(2)12(8)6-10-3-4-11(15)7-13(10)16/h3-5,7H,6H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.492 kcal/mol

Physical Properties
Molecular Weight: 282.17 g/mol	logS: -4.63444	SlogP: 3.88597	Reactive groups: 0

Topological Properties
Globularity: 0.146637	Sterimol/B1: 2.03001	Sterimol/B2: 3.60349	Sterimol/B3: 4.76079
Sterimol/B4: 6.49782	Sterimol/L: 13.4393

Surface and Volume Properties
Accessible surface: 450.601	Positive charged surface: 191.446	Negative charged surface: 259.155	Volume: 244.5
Hydrophobic surface: 377.397	Hydrophilic surface: 73.204

Pharmacophoric Properties
Hydrogen bond donors: 1	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.