MMsINC Database Search


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MMsINC code: MMs02134018

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)c1[nH]c2c(c1)cc(OC)cc2

InChI:

InChI=1/C16H13ClN2O2/c1-21-11-6-7-13-10(8-11)9-15(18-13)16(20)19-14-5-3-2-4-12(14)17/h2-9,18H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.68 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.58236	SlogP: 4.0822	Reactive groups: 0

Topological Properties
Globularity: 0.00940683	Sterimol/B1: 2.63519	Sterimol/B2: 2.7345	Sterimol/B3: 3.91894
Sterimol/B4: 4.85828	Sterimol/L: 18.316

Surface and Volume Properties
Accessible surface: 528.061	Positive charged surface: 280.947	Negative charged surface: 241.454	Volume: 273.125
Hydrophobic surface: 458.515	Hydrophilic surface: 69.546

Pharmacophoric Properties
Hydrogen bond donors: 2	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.