MMsINC Database Search


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MMsINC code: MMs02247818

Type: Neutral
Formula: C₁₅H₉ClO₂

SMILES:

Clc1c2c(c3cc(ccc3c1)C(O)=O)cccc2

InChI:

InChI=1/C15H9ClO2/c16-14-8-9-5-6-10(15(17)18)7-13(9)11-3-1-2-4-12(11)14/h1-8H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1877 kcal/mol

Physical Properties
Molecular Weight: 256.688 g/mol	logS: -5.84433	SlogP: 4.3446	Reactive groups: 0

Topological Properties
Globularity: 1.05301e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09879	Sterimol/B3: 2.53887
Sterimol/B4: 7.29958	Sterimol/L: 13.334

Surface and Volume Properties
Accessible surface: 436.445	Positive charged surface: 177.213	Negative charged surface: 237.09	Volume: 227.375
Hydrophobic surface: 341.705	Hydrophilic surface: 94.74

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02247819
NCID-ZINC01593460