MMsINC Database Search


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MMsINC code: MMs00811755

Type: Neutral
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1cc(C(=O)\C=C(/O)\C=C\c2ccccc2)c(O)cc1

InChI:

InChI=1/C17H13ClO3/c18-13-7-9-16(20)15(10-13)17(21)11-14(19)8-6-12-4-2-1-3-5-12/h1-11,19-20H/b8-6+,14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1201 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -4.51575	SlogP: 4.3836	Reactive groups: 1

Topological Properties
Globularity: 0.00171697	Sterimol/B1: 2.2588	Sterimol/B2: 2.50492	Sterimol/B3: 4.7326
Sterimol/B4: 5.07749	Sterimol/L: 17.085

Surface and Volume Properties
Accessible surface: 537.516	Positive charged surface: 250.168	Negative charged surface: 287.348	Volume: 276.125
Hydrophobic surface: 444.272	Hydrophilic surface: 93.244

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.