MMsINC Database Search


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MMsINC code: MMs03030169

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

Oc1cc(ccc1O)\C=C\1/CNC\C(=C/c2cc(O)c(O)cc2)\C/1=O

InChI:

InChI=1/C19H17NO5/c21-15-3-1-11(7-17(15)23)5-13-9-20-10-14(19(13)25)6-12-2-4-16(22)18(24)8-12/h1-8,20-24H,9-10H2/b13-5-,14-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.808 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -2.95649	SlogP: 2.1483	Reactive groups: 1

Topological Properties
Globularity: 0.0328133	Sterimol/B1: 2.69821	Sterimol/B2: 3.74811	Sterimol/B3: 4.81072
Sterimol/B4: 5.38151	Sterimol/L: 16.5192

Surface and Volume Properties
Accessible surface: 567.507	Positive charged surface: 355.736	Negative charged surface: 211.771	Volume: 307
Hydrophobic surface: 306.086	Hydrophilic surface: 261.421

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.