MMsINC Database Search


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MMsINC code: MMs03422688

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1c2c(C=CC1=O)cc1c(oc(c1)C(C)C)c2OCC

InChI:

InChI=1/C16H16O4/c1-4-18-16-14-10(5-6-13(17)20-14)7-11-8-12(9(2)3)19-15(11)16/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0653 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -5.31085	SlogP: 3.8871	Reactive groups: 0

Topological Properties
Globularity: 0.0652405	Sterimol/B1: 2.17113	Sterimol/B2: 3.53082	Sterimol/B3: 3.62246
Sterimol/B4: 9.00014	Sterimol/L: 14.2355

Surface and Volume Properties
Accessible surface: 520.443	Positive charged surface: 329.128	Negative charged surface: 185.282	Volume: 263
Hydrophobic surface: 385.148	Hydrophilic surface: 135.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.