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MMsINC code: MMs02498151

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O1C2C(C3[N+]([O-])(CCC3=CC2)C)c2c(cc(O)c(OC)c2)C1=O

InChI:

InChI=1/C17H19NO5/c1-18(21)6-5-9-3-4-13-15(16(9)18)10-8-14(22-2)12(19)7-11(10)17(20)23-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15-,16+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.973 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -2.32158	SlogP: 2.0702	Reactive groups: 0

Topological Properties
Globularity: 0.265366	Sterimol/B1: 2.46918	Sterimol/B2: 3.5319	Sterimol/B3: 4.53605
Sterimol/B4: 7.43396	Sterimol/L: 12.4431

Surface and Volume Properties
Accessible surface: 483.376	Positive charged surface: 358.547	Negative charged surface: 124.828	Volume: 283.875
Hydrophobic surface: 352.559	Hydrophilic surface: 130.817

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

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.