MMsINC Database Search


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MMsINC code: MMs00274756

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1ccccc1NC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C17H12ClNO2/c18-14-7-3-4-8-15(14)19-17(21)13-9-11-5-1-2-6-12(11)10-16(13)20/h1-10,20H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6882 kcal/mol

Physical Properties
Molecular Weight: 297.741 g/mol	logS: -5.60509	SlogP: 4.4511	Reactive groups: 0

Topological Properties
Globularity: 0.0115936	Sterimol/B1: 2.3405	Sterimol/B2: 3.09643	Sterimol/B3: 3.203
Sterimol/B4: 6.64965	Sterimol/L: 16.2963

Surface and Volume Properties
Accessible surface: 515.478	Positive charged surface: 245.157	Negative charged surface: 259.249	Volume: 270.625
Hydrophobic surface: 445.881	Hydrophilic surface: 69.597

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.