MMsINC Database Search


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MMsINC code: MMs02521313

Type: Neutral
Formula: C₁₃H₁₂ClNO₃

SMILES:

Clc1cc(NC(=O)c2ccoc2C)c(OC)cc1

InChI:

InChI=1/C13H12ClNO3/c1-8-10(5-6-18-8)13(16)15-11-7-9(14)3-4-12(11)17-2/h3-7H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4517 kcal/mol

Physical Properties
Molecular Weight: 265.696 g/mol	logS: -4.05158	SlogP: 3.50232	Reactive groups: 0

Topological Properties
Globularity: 0.0368848	Sterimol/B1: 2.57278	Sterimol/B2: 3.42124	Sterimol/B3: 4.64474
Sterimol/B4: 6.42465	Sterimol/L: 12.5365

Surface and Volume Properties
Accessible surface: 479.28	Positive charged surface: 250.801	Negative charged surface: 228.479	Volume: 237.5
Hydrophobic surface: 431.781	Hydrophilic surface: 47.499

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.