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MMsINC code: MMs01791874

Type: Neutral
Formula: C₂₃H₂₇NO₅

SMILES:

O\1c2c(ccc(O)c2CN(CCCC)C)C(=O)/C/1=C\c1ccc(OC)cc1OC

InChI:

InChI=1/C23H27NO5/c1-5-6-11-24(2)14-18-19(25)10-9-17-22(26)21(29-23(17)18)12-15-7-8-16(27-3)13-20(15)28-4/h7-10,12-13,25H,5-6,11,14H2,1-4H3/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.892 kcal/mol

Physical Properties
Molecular Weight: 397.471 g/mol	logS: -5.20295	SlogP: 4.5239	Reactive groups: 1

Topological Properties
Globularity: 0.0708357	Sterimol/B1: 2.323	Sterimol/B2: 3.74508	Sterimol/B3: 4.86348
Sterimol/B4: 10.6011	Sterimol/L: 17.1073

Surface and Volume Properties
Accessible surface: 690.591	Positive charged surface: 508.881	Negative charged surface: 181.71	Volume: 390
Hydrophobic surface: 556.337	Hydrophilic surface: 134.254

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

MMs01791875
IBS-ZINC02127908