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MMsINC code: MMs02183619

Type: Neutral
Formula: C₁₆H₁₆O₅

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)/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5674 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -2.07305	SlogP: 1.87417	Reactive groups: 0

Topological Properties
Globularity: 0.115868	Sterimol/B1: 3.41599	Sterimol/B2: 3.63113	Sterimol/B3: 3.76173
Sterimol/B4: 4.46063	Sterimol/L: 15.5917

Surface and Volume Properties
Accessible surface: 488.011	Positive charged surface: 316.879	Negative charged surface: 171.131	Volume: 260
Hydrophobic surface: 336.993	Hydrophilic surface: 151.018

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02183620
MDPI-ZINC03851979