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MMsINC code: MMs03697235

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

OC1=C(C(=O)c2cc(ccc2C)C)C(N(CCOC)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C22H23NO5/c1-13-7-8-14(2)17(11-13)20(25)18-19(15-5-4-6-16(24)12-15)23(9-10-28-3)22(27)21(18)26/h4-8,11-12,19,24,26H,9-10H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7289 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.59113	SlogP: 3.32924	Reactive groups: 1

Topological Properties
Globularity: 0.229513	Sterimol/B1: 4.00352	Sterimol/B2: 5.44182	Sterimol/B3: 5.48219
Sterimol/B4: 5.88547	Sterimol/L: 15.2962

Surface and Volume Properties
Accessible surface: 595.456	Positive charged surface: 392.611	Negative charged surface: 202.845	Volume: 368.875
Hydrophobic surface: 462.128	Hydrophilic surface: 133.328

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03697237
PUBCHEM-ZINC06382361