MMsINC Database Search


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MMsINC code: MMs02988381

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1cc(C)c(NC(=O)NCc2occc2)cc1

InChI:

InChI=1/C13H13ClN2O2/c1-9-7-10(14)4-5-12(9)16-13(17)15-8-11-3-2-6-18-11/h2-7H,8H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2469 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -3.84242	SlogP: 3.82952	Reactive groups: 0

Topological Properties
Globularity: 0.0319674	Sterimol/B1: 2.01627	Sterimol/B2: 3.13681	Sterimol/B3: 3.16906
Sterimol/B4: 6.71488	Sterimol/L: 16.5381

Surface and Volume Properties
Accessible surface: 493.839	Positive charged surface: 248.484	Negative charged surface: 245.355	Volume: 242.875
Hydrophobic surface: 420.742	Hydrophilic surface: 73.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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.