MMsINC Database Search


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MMsINC code: MMs02287708

Type: Neutral
Formula: C₁₇H₁₁ClO₅

SMILES:

Clc1ccc(OC2=Cc3c(OC2=O)cc(OC(=O)C)cc3)cc1

InChI:

InChI=1/C17H11ClO5/c1-10(19)21-14-5-2-11-8-16(17(20)23-15(11)9-14)22-13-6-3-12(18)4-7-13/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.239 kcal/mol

Physical Properties
Molecular Weight: 330.723 g/mol	logS: -5.67755	SlogP: 3.6042	Reactive groups: 0

Topological Properties
Globularity: 0.0434158	Sterimol/B1: 3.08204	Sterimol/B2: 3.62643	Sterimol/B3: 3.66332
Sterimol/B4: 4.75575	Sterimol/L: 18.3483

Surface and Volume Properties
Accessible surface: 547.906	Positive charged surface: 255.536	Negative charged surface: 292.37	Volume: 284.25
Hydrophobic surface: 457.647	Hydrophilic surface: 90.259

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.