MMsINC Database Search


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MMsINC code: MMs01233536

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1cc(C)c(NC(=O)\C=C\c2occc2)cc1

InChI:

InChI=1/C14H12ClNO2/c1-10-9-11(15)4-6-13(10)16-14(17)7-5-12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2208 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.50702	SlogP: 3.89332	Reactive groups: 0

Topological Properties
Globularity: 0.0107775	Sterimol/B1: 1.99081	Sterimol/B2: 2.1587	Sterimol/B3: 2.72515
Sterimol/B4: 6.72335	Sterimol/L: 17.0503

Surface and Volume Properties
Accessible surface: 490.856	Positive charged surface: 226.782	Negative charged surface: 264.074	Volume: 242.375
Hydrophobic surface: 448.741	Hydrophilic surface: 42.115

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.