MMsINC Database Search


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MMsINC code: MMs02418646

Type: Neutral
Formula: C₁₇H₁₂ClNO

SMILES:

Clc1cc2nccc(c2cc1)\C=C/c1ccc(O)cc1

InChI:

InChI=1/C17H12ClNO/c18-14-5-8-16-13(9-10-19-17(16)11-14)4-1-12-2-6-15(20)7-3-12/h1-11,20H/b4-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0639 kcal/mol

Physical Properties
Molecular Weight: 281.742 g/mol	logS: -5.21994	SlogP: 4.7642	Reactive groups: 0

Topological Properties
Globularity: 0.108699	Sterimol/B1: 2.37271	Sterimol/B2: 3.91495	Sterimol/B3: 4.6177
Sterimol/B4: 4.80494	Sterimol/L: 14.7297

Surface and Volume Properties
Accessible surface: 486.775	Positive charged surface: 248.053	Negative charged surface: 235.656	Volume: 264
Hydrophobic surface: 415.17	Hydrophilic surface: 71.605

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.