MMsINC Database Search


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MMsINC code: MMs00677208

Type: Neutral
Formula: C₂₀H₁₇ClO₅

SMILES:

Clc1cc2c(OC(=O)C=C2CC)cc1OCC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H17ClO5/c1-3-12-8-20(23)26-18-10-19(16(21)9-15(12)18)25-11-17(22)13-4-6-14(24-2)7-5-13/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.132 kcal/mol

Physical Properties
Molecular Weight: 372.804 g/mol	logS: -6.55092	SlogP: 4.3227	Reactive groups: 0

Topological Properties
Globularity: 0.0125017	Sterimol/B1: 2.08335	Sterimol/B2: 3.52012	Sterimol/B3: 5.29729
Sterimol/B4: 6.20556	Sterimol/L: 19.1203

Surface and Volume Properties
Accessible surface: 617.575	Positive charged surface: 344.289	Negative charged surface: 273.285	Volume: 333.75
Hydrophobic surface: 481.086	Hydrophilic surface: 136.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.