MMsINC Database Search


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MMsINC code: MMs02411850

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

OC1=C(CCC(O)(C)C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C15H16O4/c1-15(2,19)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18/h3-6,18-19H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8985 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -2.8686	SlogP: 2.4288	Reactive groups: 1

Topological Properties
Globularity: 0.0586903	Sterimol/B1: 2.64752	Sterimol/B2: 3.90489	Sterimol/B3: 4.0229
Sterimol/B4: 5.05024	Sterimol/L: 14.5445

Surface and Volume Properties
Accessible surface: 469.876	Positive charged surface: 278.064	Negative charged surface: 191.812	Volume: 247.625
Hydrophobic surface: 300.965	Hydrophilic surface: 168.911

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.