MMsINC Database Search


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MMsINC code: MMs02604532

Type: Neutral
Formula: C₁₇H₁₃ClO₆

SMILES:

Clc1cc2c(OC(=C(OCC(OCC)=O)C2=O)c2occc2)cc1

InChI:

InChI=1/C17H13ClO6/c1-2-21-14(19)9-23-17-15(20)11-8-10(18)5-6-12(11)24-16(17)13-4-3-7-22-13/h3-8H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9213 kcal/mol

Physical Properties
Molecular Weight: 348.738 g/mol	logS: -5.85614	SlogP: 3.4566	Reactive groups: 1

Topological Properties
Globularity: 0.0292767	Sterimol/B1: 2.24068	Sterimol/B2: 3.91363	Sterimol/B3: 4.20911
Sterimol/B4: 8.19224	Sterimol/L: 17.1469

Surface and Volume Properties
Accessible surface: 581.884	Positive charged surface: 309.154	Negative charged surface: 272.73	Volume: 297.875
Hydrophobic surface: 481.546	Hydrophilic surface: 100.338

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.