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MMsINC code: MMs03952223

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

O1c2c(cccc2)C(=O)C(\C=N\C(Cc2ccccc2)C(O)=O)C1=O

InChI:

InChI=1/C19H15NO5/c21-17-13-8-4-5-9-16(13)25-19(24)14(17)11-20-15(18(22)23)10-12-6-2-1-3-7-12/h1-9,11,14-15H,10H2,(H,22,23)/b20-11+/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9524 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -4.30554	SlogP: 2.17117	Reactive groups: 0

Topological Properties
Globularity: 0.17036	Sterimol/B1: 2.38193	Sterimol/B2: 3.57288	Sterimol/B3: 4.01009
Sterimol/B4: 9.06463	Sterimol/L: 13.4077

Surface and Volume Properties
Accessible surface: 549.931	Positive charged surface: 298.428	Negative charged surface: 251.503	Volume: 307.5
Hydrophobic surface: 369.689	Hydrophilic surface: 180.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03952225
VITASM-ZINC04149230