MMsINC Database Search


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MMsINC code: MMs01288762

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O1c2c(C3=C(CCC3)C1=O)c(OCC(=O)C(C)(C)C)cc(c2)C

InChI:

InChI=1/C19H22O4/c1-11-8-14(22-10-16(20)19(2,3)4)17-12-6-5-7-13(12)18(21)23-15(17)9-11/h8-9H,5-7,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3159 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -4.99985	SlogP: 3.84552	Reactive groups: 1

Topological Properties
Globularity: 0.0556161	Sterimol/B1: 2.06105	Sterimol/B2: 3.55898	Sterimol/B3: 3.6886
Sterimol/B4: 10.3632	Sterimol/L: 14.9924

Surface and Volume Properties
Accessible surface: 564.173	Positive charged surface: 370.267	Negative charged surface: 193.906	Volume: 312.125
Hydrophobic surface: 432.116	Hydrophilic surface: 132.057

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.