MMsINC Database Search


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MMsINC code: MMs01943960

Type: Neutral
Formula: C₁₆H₁₁ClO₆

SMILES:

Clc1cc2Oc3c(C(=O)c2cc1)c(O)cc(OCC(OC)=O)c3

InChI:

InChI=1/C16H11ClO6/c1-21-14(19)7-22-9-5-11(18)15-13(6-9)23-12-4-8(17)2-3-10(12)16(15)20/h2-6,18H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9457 kcal/mol

Physical Properties
Molecular Weight: 334.711 g/mol	logS: -4.83753	SlogP: 2.9341	Reactive groups: 1

Topological Properties
Globularity: 0.00840532	Sterimol/B1: 2.3075	Sterimol/B2: 2.61954	Sterimol/B3: 4.10748
Sterimol/B4: 5.51544	Sterimol/L: 18.6318

Surface and Volume Properties
Accessible surface: 542.314	Positive charged surface: 309.95	Negative charged surface: 232.365	Volume: 278.125
Hydrophobic surface: 413.255	Hydrophilic surface: 129.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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.