MMsINC Database Search


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MMsINC code: MMs01429893

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C19H15NO5/c21-13-8-9-15(17(22)10-13)19(24)25-11-18(23)20-16-7-3-5-12-4-1-2-6-14(12)16/h1-10,21-22H,11H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.462 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -4.91702	SlogP: 3.0465	Reactive groups: 0

Topological Properties
Globularity: 0.0153388	Sterimol/B1: 2.09967	Sterimol/B2: 3.42091	Sterimol/B3: 3.55298
Sterimol/B4: 6.0458	Sterimol/L: 18.8776

Surface and Volume Properties
Accessible surface: 585.449	Positive charged surface: 331.793	Negative charged surface: 243.299	Volume: 305.75
Hydrophobic surface: 423.576	Hydrophilic surface: 161.873

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.