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MMsINC code: MMs00880145

Type: Ionized
Formula: C₁₆H₁₇O₆-

SMILES:

O1c2c(ccc(OC(C(=O)[O-])C)c2)C(C)=C(CC(O)C)C1=O

InChI:

InChI=1/C16H18O6/c1-8(17)6-13-9(2)12-5-4-11(21-10(3)15(18)19)7-14(12)22-16(13)20/h4-5,7-8,10,17H,6H2,1-3H3,(H,18,19)/p-1/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8526 kcal/mol

Physical Properties
Molecular Weight: 305.306 g/mol	logS: -3.75146	SlogP: 0.6672	Reactive groups: 0

Topological Properties
Globularity: 0.0518496	Sterimol/B1: 2.2343	Sterimol/B2: 2.49178	Sterimol/B3: 4.63045
Sterimol/B4: 6.63965	Sterimol/L: 16.7899

Surface and Volume Properties
Accessible surface: 527.806	Positive charged surface: 306.935	Negative charged surface: 220.871	Volume: 280.75
Hydrophobic surface: 311.281	Hydrophilic surface: 216.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00880144
CHEMDIV-ZINC02481322