MMsINC Database Search


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MMsINC code: MMs03092891

Type: Neutral
Formula: C₁₇H₁₂ClNO

SMILES:

Clc1c2c(nc(cc2)\C=C\c2ccccc2)c(O)cc1

InChI:

InChI=1/C17H12ClNO/c18-15-10-11-16(20)17-14(15)9-8-13(19-17)7-6-12-4-2-1-3-5-12/h1-11,20H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9782 kcal/mol

Physical Properties
Molecular Weight: 281.742 g/mol	logS: -4.74596	SlogP: 4.7642	Reactive groups: 0

Topological Properties
Globularity: 0.00134467	Sterimol/B1: 2.1318	Sterimol/B2: 2.18479	Sterimol/B3: 4.37933
Sterimol/B4: 4.67373	Sterimol/L: 16.2732

Surface and Volume Properties
Accessible surface: 519.365	Positive charged surface: 238.524	Negative charged surface: 275.305	Volume: 265.125
Hydrophobic surface: 452.821	Hydrophilic surface: 66.544

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.