MMsINC Database Search


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MMsINC code: MMs03095154

Type: Neutral
Formula: C₁₇H₁₂ClNO

SMILES:

Clc1ccc(cc1)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C17H12ClNO/c18-14-8-4-12(5-9-14)6-10-15-11-7-13-2-1-3-16(20)17(13)19-15/h1-11,20H/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2946 kcal/mol

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

Topological Properties
Globularity: 0.00132902	Sterimol/B1: 2.12857	Sterimol/B2: 2.19286	Sterimol/B3: 4.08365
Sterimol/B4: 4.95336	Sterimol/L: 17.49

Surface and Volume Properties
Accessible surface: 521.081	Positive charged surface: 239.371	Negative charged surface: 276.174	Volume: 266.125
Hydrophobic surface: 454.721	Hydrophilic surface: 66.36

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.