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MMsINC code: MMs01861120

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1C=C(Oc2ccccc2OC)C(=O)c2c1c(CN1CCCC1)c(O)cc2

InChI:

InChI=1/C21H21NO5/c1-25-17-6-2-3-7-18(17)27-19-13-26-21-14(20(19)24)8-9-16(23)15(21)12-22-10-4-5-11-22/h2-3,6-9,13,23H,4-5,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.512 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.41279	SlogP: 3.7585	Reactive groups: 1

Topological Properties
Globularity: 0.0886144	Sterimol/B1: 2.57822	Sterimol/B2: 4.99495	Sterimol/B3: 4.99608
Sterimol/B4: 5.1617	Sterimol/L: 17.2453

Surface and Volume Properties
Accessible surface: 628.287	Positive charged surface: 435.907	Negative charged surface: 192.38	Volume: 343.875
Hydrophobic surface: 542.726	Hydrophilic surface: 85.561

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

MMs01861121
IBS-ZINC02428978