MMsINC Database Search


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MMsINC code: MMs03417857

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

Oc1c2nc(ccc2ccc1C(OC)=O)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C19H15NO5/c1-25-19(24)14-8-5-12-4-7-13(20-17(12)18(14)23)6-2-11-3-9-15(21)16(22)10-11/h2-10,21-23H,1H3/b6-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.42 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -3.6695	SlogP: 3.3086	Reactive groups: 0

Topological Properties
Globularity: 0.00406492	Sterimol/B1: 2.36335	Sterimol/B2: 2.38635	Sterimol/B3: 2.60936
Sterimol/B4: 7.8623	Sterimol/L: 19.2781

Surface and Volume Properties
Accessible surface: 597.861	Positive charged surface: 366.405	Negative charged surface: 225.921	Volume: 308.125
Hydrophobic surface: 409.27	Hydrophilic surface: 188.591

Pharmacophoric Properties
Hydrogen bond donors: 3	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.