MMsINC Database Search


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MMsINC code: MMs03215227

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

O1c2c3-c4c(cc(OC)cc4)C(O)(c4nccc(c34)cc2OC1)C

InChI:

InChI=1/C19H15NO4/c1-19(21)13-8-11(22-2)3-4-12(13)16-15-10(5-6-20-18(15)19)7-14-17(16)24-9-23-14/h3-8,21H,9H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.902 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -4.81003	SlogP: 3.5198	Reactive groups: 0

Topological Properties
Globularity: 0.0393423	Sterimol/B1: 2.27653	Sterimol/B2: 2.43587	Sterimol/B3: 4.14948
Sterimol/B4: 9.67554	Sterimol/L: 14.7541

Surface and Volume Properties
Accessible surface: 517.442	Positive charged surface: 358.004	Negative charged surface: 138.641	Volume: 290.625
Hydrophobic surface: 406.522	Hydrophilic surface: 110.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.