MMsINC Database Search


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MMsINC code: MMs00446905

Type: Neutral
Formula: C₁₆H₉ClO₄

SMILES:

Clc1ccc(cc1)C(OC1=CC(Oc2c1cccc2)=O)=O

InChI:

InChI=1/C16H9ClO4/c17-11-7-5-10(6-8-11)16(19)21-14-9-15(18)20-13-4-2-1-3-12(13)14/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9178 kcal/mol

Physical Properties
Molecular Weight: 300.697 g/mol	logS: -5.65538	SlogP: 3.4569	Reactive groups: 0

Topological Properties
Globularity: 0.070413	Sterimol/B1: 2.46747	Sterimol/B2: 3.02167	Sterimol/B3: 4.11009
Sterimol/B4: 7.66535	Sterimol/L: 15.5311

Surface and Volume Properties
Accessible surface: 504.063	Positive charged surface: 216.824	Negative charged surface: 287.239	Volume: 258.125
Hydrophobic surface: 412.985	Hydrophilic surface: 91.078

Pharmacophoric Properties
Hydrogen bond donors: 0	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.