MMsINC Database Search


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MMsINC code: MMs00666166

Type: Neutral
Formula: C₂₀H₁₇ClO₅

SMILES:

Clc1cc2c(OC(=O)C=C2CC)cc1OC(C(OC)=O)c1ccccc1

InChI:

InChI=1/C20H17ClO5/c1-3-12-9-18(22)25-16-11-17(15(21)10-14(12)16)26-19(20(23)24-2)13-7-5-4-6-8-13/h4-11,19H,3H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.319 kcal/mol

Physical Properties
Molecular Weight: 372.804 g/mol	logS: -6.57736	SlogP: 4.441	Reactive groups: 0

Topological Properties
Globularity: 0.0950306	Sterimol/B1: 2.84395	Sterimol/B2: 4.31525	Sterimol/B3: 5.19836
Sterimol/B4: 6.41022	Sterimol/L: 16.3178

Surface and Volume Properties
Accessible surface: 617.496	Positive charged surface: 339.843	Negative charged surface: 277.652	Volume: 336.625
Hydrophobic surface: 503.711	Hydrophilic surface: 113.785

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.