MMsINC Database Search


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MMsINC code: MMs01493238

Type: Neutral
Formula: C₁₈H₁₃ClO₅

SMILES:

Clc1ccc(OCCOC(=O)C=2Oc3c(cccc3)C(=O)C=2)cc1

InChI:

InChI=1/C18H13ClO5/c19-12-5-7-13(8-6-12)22-9-10-23-18(21)17-11-15(20)14-3-1-2-4-16(14)24-17/h1-8,11H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0436 kcal/mol

Physical Properties
Molecular Weight: 344.75 g/mol	logS: -5.76777	SlogP: 3.4212	Reactive groups: 1

Topological Properties
Globularity: 0.0394811	Sterimol/B1: 2.97251	Sterimol/B2: 3.03337	Sterimol/B3: 3.94879
Sterimol/B4: 7.5373	Sterimol/L: 17.5628

Surface and Volume Properties
Accessible surface: 599.374	Positive charged surface: 307.037	Negative charged surface: 292.337	Volume: 302.375
Hydrophobic surface: 508.827	Hydrophilic surface: 90.547

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.