MMsINC Database Search


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MMsINC code: MMs02657203

Type: Neutral
Formula: C₁₅H₉ClO₃

SMILES:

Clc1ccc(cc1)-c1oc2c(cc(O)cc2)c1C=O

InChI:

InChI=1/C15H9ClO3/c16-10-3-1-9(2-4-10)15-13(8-17)12-7-11(18)5-6-14(12)19-15/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8676 kcal/mol

Physical Properties
Molecular Weight: 272.687 g/mol	logS: -5.60384	SlogP: 4.2713	Reactive groups: 1

Topological Properties
Globularity: 0.0423843	Sterimol/B1: 2.097	Sterimol/B2: 3.65728	Sterimol/B3: 3.75062
Sterimol/B4: 4.95399	Sterimol/L: 15.6171

Surface and Volume Properties
Accessible surface: 468.016	Positive charged surface: 230.337	Negative charged surface: 232.189	Volume: 237.875
Hydrophobic surface: 361.58	Hydrophilic surface: 106.436

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.