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MMsINC code: MMs03147353

Type: Neutral
Formula: C₁₉H₁₆O₇

SMILES:

Oc1c2c(ccc1CC(O)(CC(O)=O)C)C(=O)c1c(cccc1O)C2=O

InChI:

InChI=1/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.253 kcal/mol

Physical Properties
Molecular Weight: 356.33 g/mol	logS: -3.19856	SlogP: 1.64137	Reactive groups: 0

Topological Properties
Globularity: 0.0507565	Sterimol/B1: 3.04415	Sterimol/B2: 3.42243	Sterimol/B3: 4.1021
Sterimol/B4: 5.8578	Sterimol/L: 17.2708

Surface and Volume Properties
Accessible surface: 551.019	Positive charged surface: 327.163	Negative charged surface: 223.856	Volume: 308.5
Hydrophobic surface: 293.28	Hydrophilic surface: 257.739

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03147354
PUBCHEM-ZINC04654767