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MMsINC code: MMs03507151

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

OC(=O)C(C)c1cc2c(cc(cc2)C(C(O)=O)C)cc1

InChI:

InChI=1/C16H16O4/c1-9(15(17)18)11-3-5-14-8-12(10(2)16(19)20)4-6-13(14)7-11/h3-10H,1-2H3,(H,17,18)(H,19,20)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0497 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.72804	SlogP: 3.216	Reactive groups: 0

Topological Properties
Globularity: 0.0839757	Sterimol/B1: 2.37642	Sterimol/B2: 4.16907	Sterimol/B3: 4.19133
Sterimol/B4: 5.02211	Sterimol/L: 15.3906

Surface and Volume Properties
Accessible surface: 497.436	Positive charged surface: 291.836	Negative charged surface: 194.208	Volume: 259.75
Hydrophobic surface: 284.832	Hydrophilic surface: 212.604

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03507152
PUBCHEM-ZINC06037133