MMsINC Database Search


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MMsINC code: MMs01921390

Type: Neutral
Formula: C₂₁H₁₉ClO₆

SMILES:

Clc1cc2c(OC(=O)C(CC(OC)=O)=C2C)cc1OCc1cc(OC)ccc1

InChI:

InChI=1/C21H19ClO6/c1-12-15-8-17(22)19(27-11-13-5-4-6-14(7-13)25-2)10-18(15)28-21(24)16(12)9-20(23)26-3/h4-8,10H,9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.741 kcal/mol

Physical Properties
Molecular Weight: 402.83 g/mol	logS: -6.00403	SlogP: 4.4496	Reactive groups: 1

Topological Properties
Globularity: 0.0513306	Sterimol/B1: 2.67528	Sterimol/B2: 3.2244	Sterimol/B3: 5.52605
Sterimol/B4: 6.40228	Sterimol/L: 20.827

Surface and Volume Properties
Accessible surface: 667.677	Positive charged surface: 410.158	Negative charged surface: 257.519	Volume: 359.25
Hydrophobic surface: 563.617	Hydrophilic surface: 104.06

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.