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MMsINC code: MMs01851915

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

O1C=C(Oc2ccc(cc2)C(OCC)=O)C(=O)c2c1c(CN1CCCC1)c(O)cc2

InChI:

InChI=1/C23H23NO6/c1-2-28-23(27)15-5-7-16(8-6-15)30-20-14-29-22-17(21(20)26)9-10-19(25)18(22)13-24-11-3-4-12-24/h5-10,14,25H,2-4,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.898 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -5.07135	SlogP: 3.9266	Reactive groups: 1

Topological Properties
Globularity: 0.0539669	Sterimol/B1: 3.03171	Sterimol/B2: 3.95158	Sterimol/B3: 4.73506
Sterimol/B4: 8.1481	Sterimol/L: 18.5303

Surface and Volume Properties
Accessible surface: 699.028	Positive charged surface: 472.222	Negative charged surface: 226.806	Volume: 382.625
Hydrophobic surface: 552.597	Hydrophilic surface: 146.431

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01851916
IBS-ZINC02401106