MMsINC Database Search


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MMsINC code: MMs02238065

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

O1c2c(cccc2CC(OCCN2CCOCC2)=O)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C23H23NO5/c25-20-16-21(17-5-2-1-3-6-17)29-23-18(7-4-8-19(20)23)15-22(26)28-14-11-24-9-12-27-13-10-24/h1-8,16H,9-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.477 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -5.18106	SlogP: 2.72067	Reactive groups: 1

Topological Properties
Globularity: 0.0672653	Sterimol/B1: 2.4228	Sterimol/B2: 3.24066	Sterimol/B3: 3.60015
Sterimol/B4: 10.9515	Sterimol/L: 15.7904

Surface and Volume Properties
Accessible surface: 643.382	Positive charged surface: 429.21	Negative charged surface: 214.172	Volume: 375.625
Hydrophobic surface: 558.902	Hydrophilic surface: 84.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs02238066
NCID-ZINC01580466