MMsINC Database Search


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MMsINC code: MMs01797277

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1c2c(cc3OCOc3c2)C(=CC1=O)CNc1ccccc1OCC

InChI:

InChI=1/C19H17NO5/c1-2-22-15-6-4-3-5-14(15)20-10-12-7-19(21)25-16-9-18-17(8-13(12)16)23-11-24-18/h3-9,20H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6455 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.70408	SlogP: 3.2285	Reactive groups: 0

Topological Properties
Globularity: 0.245364	Sterimol/B1: 2.21603	Sterimol/B2: 3.22238	Sterimol/B3: 6.52277
Sterimol/B4: 7.50651	Sterimol/L: 13.9895

Surface and Volume Properties
Accessible surface: 586.339	Positive charged surface: 372.121	Negative charged surface: 214.218	Volume: 312
Hydrophobic surface: 428.937	Hydrophilic surface: 157.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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.