MMsINC Database Search


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MMsINC code: MMs02684868

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NCc1ccccc1

InChI:

InChI=1/C16H13Cl2NO/c17-14-8-6-13(15(18)10-14)7-9-16(20)19-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6786 kcal/mol

Physical Properties
Molecular Weight: 306.192 g/mol	logS: -5.27331	SlogP: 4.5894	Reactive groups: 0

Topological Properties
Globularity: 0.0414449	Sterimol/B1: 3.19802	Sterimol/B2: 3.6171	Sterimol/B3: 3.61957
Sterimol/B4: 5.91851	Sterimol/L: 17.6455

Surface and Volume Properties
Accessible surface: 552.442	Positive charged surface: 232.219	Negative charged surface: 320.222	Volume: 278.125
Hydrophobic surface: 496.614	Hydrophilic surface: 55.828

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

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Ions/Tautomers related molecules: no related molecules available.