MMsINC Database Search


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MMsINC code: MMs02180730

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(C)c1ccc(cc1O)-c1c2c(cnc1)c(O)c(OC)cc2

InChI:

InChI=1/C17H15NO4/c1-21-15-5-3-10(7-14(15)19)12-8-18-9-13-11(12)4-6-16(22-2)17(13)20/h3-9,19-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.326 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.80786	SlogP: 3.3302	Reactive groups: 0

Topological Properties
Globularity: 0.0562003	Sterimol/B1: 2.54687	Sterimol/B2: 2.92672	Sterimol/B3: 4.38477
Sterimol/B4: 7.22829	Sterimol/L: 14.8074

Surface and Volume Properties
Accessible surface: 518.773	Positive charged surface: 387.848	Negative charged surface: 119.784	Volume: 275.5
Hydrophobic surface: 394.003	Hydrophilic surface: 124.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.