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MMsINC code: MMs03070324

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(O)=O)c1CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9086 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.44782	SlogP: 3.55887	Reactive groups: 0

Topological Properties
Globularity: 0.0252408	Sterimol/B1: 3.0653	Sterimol/B2: 3.12077	Sterimol/B3: 4.5766
Sterimol/B4: 5.6778	Sterimol/L: 18.9698

Surface and Volume Properties
Accessible surface: 582.07	Positive charged surface: 346.852	Negative charged surface: 232.069	Volume: 310
Hydrophobic surface: 354.654	Hydrophilic surface: 227.416

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

MMs03070325
PUBCHEM-ZINC03752591