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MMsINC code: MMs02183616

Type: Ionized
Formula: C₁₆H₁₅O₅-

SMILES:

O(C)c1cc2CC3(CC(C(=O)[O-])C(=O)CC3)C(=O)c2cc1

InChI:

InChI=1/C16H16O5/c1-21-10-2-3-11-9(6-10)7-16(14(11)18)5-4-13(17)12(8-16)15(19)20/h2-3,6,12H,4-5,7-8H2,1H3,(H,19,20)/p-1/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7145 kcal/mol

Physical Properties
Molecular Weight: 287.291 g/mol	logS: -2.3335	SlogP: 0.53947	Reactive groups: 0

Topological Properties
Globularity: 0.119768	Sterimol/B1: 3.51862	Sterimol/B2: 3.75013	Sterimol/B3: 4.48073
Sterimol/B4: 5.06383	Sterimol/L: 15.0401

Surface and Volume Properties
Accessible surface: 493.323	Positive charged surface: 286.324	Negative charged surface: 206.999	Volume: 261.125
Hydrophobic surface: 329.313	Hydrophilic surface: 164.01

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02183615
MDPI-ZINC03851976