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MMsINC code: MMs01737641

Type: Neutral
Formula: C₁₅H₁₆O₆

SMILES:

O1c2c(ccc(OCC(O)=O)c2)C(C)=C(CC(O)C)C1=O

InChI:

InChI=1/C15H16O6/c1-8(16)5-12-9(2)11-4-3-10(20-7-14(17)18)6-13(11)21-15(12)19/h3-4,6,8,16H,5,7H2,1-2H3,(H,17,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2119 kcal/mol

Physical Properties
Molecular Weight: 292.287 g/mol	logS: -3.1638	SlogP: 1.6134	Reactive groups: 0

Topological Properties
Globularity: 0.0321713	Sterimol/B1: 2.12194	Sterimol/B2: 2.62244	Sterimol/B3: 3.50914
Sterimol/B4: 6.39914	Sterimol/L: 17.4534

Surface and Volume Properties
Accessible surface: 517.137	Positive charged surface: 311.013	Negative charged surface: 206.124	Volume: 262.5
Hydrophobic surface: 294.602	Hydrophilic surface: 222.535

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01737642
IBS-ZINC00488947