MMsINC Database Search


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MMsINC code: MMs00637728

Type: Neutral
Formula: C₂₀H₁₇ClO₅

SMILES:

Clc1ccccc1COC(=O)C(Oc1cc2OC(=O)C=C(c2cc1)C)C

InChI:

InChI=1/C20H17ClO5/c1-12-9-19(22)26-18-10-15(7-8-16(12)18)25-13(2)20(23)24-11-14-5-3-4-6-17(14)21/h3-10,13H,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0999 kcal/mol

Physical Properties
Molecular Weight: 372.804 g/mol	logS: -6.38935	SlogP: 4.4394	Reactive groups: 0

Topological Properties
Globularity: 0.0300975	Sterimol/B1: 2.41551	Sterimol/B2: 4.01035	Sterimol/B3: 4.79468
Sterimol/B4: 6.06679	Sterimol/L: 19.3516

Surface and Volume Properties
Accessible surface: 628.842	Positive charged surface: 315.326	Negative charged surface: 313.516	Volume: 335.375
Hydrophobic surface: 500.094	Hydrophilic surface: 128.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.