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MMsINC code: MMs01966956

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O\1c2c(C(=O)/C/1=C\c1cc(OC)ccc1)c(cc(O)c2CN1CCOCC1)C

InChI:

InChI=1/C22H23NO5/c1-14-10-18(24)17(13-23-6-8-27-9-7-23)22-20(14)21(25)19(28-22)12-15-4-3-5-16(11-15)26-2/h3-5,10-12,24H,6-9,13H2,1-2H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.841 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.87377	SlogP: 3.42402	Reactive groups: 1

Topological Properties
Globularity: 0.113194	Sterimol/B1: 2.98104	Sterimol/B2: 3.55906	Sterimol/B3: 4.38458
Sterimol/B4: 9.73181	Sterimol/L: 14.3329

Surface and Volume Properties
Accessible surface: 615.065	Positive charged surface: 444.305	Negative charged surface: 170.76	Volume: 363.25
Hydrophobic surface: 517.281	Hydrophilic surface: 97.784

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01966957
IBS-ZINC06719795