MMsINC Database Search


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MMsINC code: MMs03815242

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

O1c2c(cccc2)C(O)=C(\C=N\c2ccccc2C(OCC)=O)C1=O

InChI:

InChI=1/C19H15NO5/c1-2-24-18(22)12-7-3-5-9-15(12)20-11-14-17(21)13-8-4-6-10-16(13)25-19(14)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)=137.734 kcal/mol

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

Topological Properties
Globularity: 0.0388495	Sterimol/B1: 2.55573	Sterimol/B2: 2.57036	Sterimol/B3: 4.04256
Sterimol/B4: 9.33001	Sterimol/L: 16.7059

Surface and Volume Properties
Accessible surface: 586.895	Positive charged surface: 368.674	Negative charged surface: 218.221	Volume: 311.375
Hydrophobic surface: 449.005	Hydrophilic surface: 137.89

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.