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MMsINC code: MMs01965511

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O\1c2c(C(=O)/C/1=C\c1ccccc1OC)c(cc(O)c2CN1CCOCC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.159 kcal/mol

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

Topological Properties
Globularity: 0.0818459	Sterimol/B1: 2.11606	Sterimol/B2: 3.85366	Sterimol/B3: 3.93308
Sterimol/B4: 11.117	Sterimol/L: 15.0151

Surface and Volume Properties
Accessible surface: 621.329	Positive charged surface: 450.399	Negative charged surface: 170.929	Volume: 361.75
Hydrophobic surface: 521.624	Hydrophilic surface: 99.705

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

MMs01965512
IBS-ZINC06670120