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MMsINC code: MMs03461965

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(CC(=O)Nc1ccc(O)cc1C(O)=O)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C19H21NO5/c1-3-12(2)13-4-7-15(8-5-13)25-11-18(22)20-17-9-6-14(21)10-16(17)19(23)24/h4-10,12,21H,3,11H2,1-2H3,(H,20,22)(H,23,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4616 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -5.05872	SlogP: 3.6214	Reactive groups: 0

Topological Properties
Globularity: 0.0232815	Sterimol/B1: 2.48569	Sterimol/B2: 4.34267	Sterimol/B3: 4.50331
Sterimol/B4: 5.42036	Sterimol/L: 19.8407

Surface and Volume Properties
Accessible surface: 620.78	Positive charged surface: 393.079	Negative charged surface: 227.7	Volume: 328
Hydrophobic surface: 396.833	Hydrophilic surface: 223.947

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03461966
PUBCHEM-ZINC05960531