MMsINC Database Search


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MMsINC code: MMs00618223

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

O1c2c(ccc(OCC(=O)C)c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C15H16O4/c1-4-12-10(3)13-6-5-11(18-8-9(2)16)7-14(13)19-15(12)17/h5-7H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.773 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -4.02266	SlogP: 2.7569	Reactive groups: 1

Topological Properties
Globularity: 0.0249607	Sterimol/B1: 2.11463	Sterimol/B2: 3.77541	Sterimol/B3: 4.17958
Sterimol/B4: 4.29153	Sterimol/L: 16.5982

Surface and Volume Properties
Accessible surface: 490.216	Positive charged surface: 293.216	Negative charged surface: 197	Volume: 249.25
Hydrophobic surface: 363.774	Hydrophilic surface: 126.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.