MMsINC Database Search


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MMsINC code: MMs02604637

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc(C(OCC(C)C)=O)c(nc12)C

InChI:

InChI=1/C19H19NO4/c1-10(2)9-23-19(22)13-8-15-17(21)14-7-11(3)5-6-16(14)24-18(15)20-12(13)4/h5-8,10H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4043 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.95955	SlogP: 3.84794	Reactive groups: 0

Topological Properties
Globularity: 0.0173405	Sterimol/B1: 2.58528	Sterimol/B2: 2.9729	Sterimol/B3: 3.0298
Sterimol/B4: 8.48849	Sterimol/L: 17.735

Surface and Volume Properties
Accessible surface: 585.754	Positive charged surface: 372.054	Negative charged surface: 213.7	Volume: 314.625
Hydrophobic surface: 456.706	Hydrophilic surface: 129.048

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.