MMsINC Database Search


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MMsINC code: MMs02663819

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(O)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8171 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -3.88768	SlogP: 3.60632	Reactive groups: 0

Topological Properties
Globularity: 0.0202204	Sterimol/B1: 2.27836	Sterimol/B2: 3.07286	Sterimol/B3: 3.93045
Sterimol/B4: 4.63483	Sterimol/L: 15.1817

Surface and Volume Properties
Accessible surface: 485.841	Positive charged surface: 242.052	Negative charged surface: 243.789	Volume: 239.75
Hydrophobic surface: 404.459	Hydrophilic surface: 81.382

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.