MMsINC Database Search


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MMsINC code: MMs02749502

Type: Neutral
Formula: C₁₅H₉ClO₃

SMILES:

Clc1ccc(cc1)C(=O)c1oc2c(cccc2)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8392 kcal/mol

Physical Properties
Molecular Weight: 272.687 g/mol	logS: -5.42828	SlogP: 4.0228	Reactive groups: 0

Topological Properties
Globularity: 0.00272582	Sterimol/B1: 2.20635	Sterimol/B2: 2.2709	Sterimol/B3: 3.8053
Sterimol/B4: 5.17788	Sterimol/L: 15.086

Surface and Volume Properties
Accessible surface: 469.35	Positive charged surface: 214.045	Negative charged surface: 249.741	Volume: 238.875
Hydrophobic surface: 391.974	Hydrophilic surface: 77.376

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.