MMsINC Database Search


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MMsINC code: MMs03680447

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

O1c2c(cccc2)C(O)=C(\C=N\c2ccc(cc2)C(OCC)=O)C1=O

InChI:

InChI=1/C19H15NO5/c1-2-24-18(22)12-7-9-13(10-8-12)20-11-15-17(21)14-5-3-4-6-16(14)25-19(15)23/h3-11,21H,2H2,1H3/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.744 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -5.11479	SlogP: 3.4539	Reactive groups: 0

Topological Properties
Globularity: 0.0135862	Sterimol/B1: 2.31068	Sterimol/B2: 2.54445	Sterimol/B3: 3.2025
Sterimol/B4: 6.25419	Sterimol/L: 20.5325

Surface and Volume Properties
Accessible surface: 600.698	Positive charged surface: 361.102	Negative charged surface: 239.596	Volume: 308.25
Hydrophobic surface: 437.074	Hydrophilic surface: 163.624

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.