MMsINC Database Search


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MMsINC code: MMs01867510

Type: Neutral
Formula: C₂₀H₁₇ClO₅

SMILES:

Clc1ccc(cc1)COc1cc2OC(=O)C(CC(OC)=O)=C(c2cc1)C

InChI:

InChI=1/C20H17ClO5/c1-12-16-8-7-15(25-11-13-3-5-14(21)6-4-13)9-18(16)26-20(23)17(12)10-19(22)24-2/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6133 kcal/mol

Physical Properties
Molecular Weight: 372.804 g/mol	logS: -5.95365	SlogP: 4.441	Reactive groups: 1

Topological Properties
Globularity: 0.0515908	Sterimol/B1: 2.27479	Sterimol/B2: 3.43429	Sterimol/B3: 4.22215
Sterimol/B4: 5.78506	Sterimol/L: 21.5292

Surface and Volume Properties
Accessible surface: 625.591	Positive charged surface: 349.026	Negative charged surface: 276.565	Volume: 335.875
Hydrophobic surface: 527.348	Hydrophilic surface: 98.243

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.