MMsINC Database Search


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MMsINC code: MMs01472681

Type: Neutral
Formula: C₁₇H₁₃ClO₄

SMILES:

Clc1ccccc1OCCOc1cc2OC(=O)C=Cc2cc1

InChI:

InChI=1/C17H13ClO4/c18-14-3-1-2-4-15(14)21-10-9-20-13-7-5-12-6-8-17(19)22-16(12)11-13/h1-8,11H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7416 kcal/mol

Physical Properties
Molecular Weight: 316.74 g/mol	logS: -5.40039	SlogP: 3.73	Reactive groups: 0

Topological Properties
Globularity: 0.0333925	Sterimol/B1: 2.16819	Sterimol/B2: 3.55378	Sterimol/B3: 4.76224
Sterimol/B4: 4.88346	Sterimol/L: 18.034

Surface and Volume Properties
Accessible surface: 554.092	Positive charged surface: 285.702	Negative charged surface: 268.39	Volume: 283.75
Hydrophobic surface: 479.803	Hydrophilic surface: 74.289

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.