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MMsINC code: MMs03070342

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(CC)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(O)=O)c1CC(O)=O

InChI:

InChI=1/C19H17NO5/c1-2-25-13-5-3-4-11(8-13)18-15(10-17(21)22)14-9-12(19(23)24)6-7-16(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)=65.5151 kcal/mol

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

Topological Properties
Globularity: 0.0597	Sterimol/B1: 2.7553	Sterimol/B2: 3.36695	Sterimol/B3: 4.86898
Sterimol/B4: 7.19987	Sterimol/L: 18.6148

Surface and Volume Properties
Accessible surface: 591.368	Positive charged surface: 355.576	Negative charged surface: 232.263	Volume: 313.5
Hydrophobic surface: 355.325	Hydrophilic surface: 236.043

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

MMs03070343
PUBCHEM-ZINC03752620