MMsINC Database Search


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MMsINC code: MMs02657606

Type: Neutral
Formula: C₁₆H₁₃ClO₅

SMILES:

Clc1cc(ccc1Oc1cc(ccc1OC)C=O)C(OC)=O

InChI:

InChI=1/C16H13ClO5/c1-20-14-5-3-10(9-18)7-15(14)22-13-6-4-11(8-12(13)17)16(19)21-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9431 kcal/mol

Physical Properties
Molecular Weight: 320.728 g/mol	logS: -4.3401	SlogP: 3.74	Reactive groups: 1

Topological Properties
Globularity: 0.0999003	Sterimol/B1: 2.34427	Sterimol/B2: 3.5407	Sterimol/B3: 5.78366
Sterimol/B4: 8.3769	Sterimol/L: 16.0565

Surface and Volume Properties
Accessible surface: 551.887	Positive charged surface: 342.575	Negative charged surface: 209.312	Volume: 282.25
Hydrophobic surface: 443.471	Hydrophilic surface: 108.416

Pharmacophoric Properties
Hydrogen bond donors: 0	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.