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MMsINC code: MMs03068125

Type: Neutral
Formula: C₂₄H₂₉NO₄

SMILES:

O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(cc2)CCCC)c1CC(O)=O

InChI:

InChI=1/C24H29NO4/c1-4-7-8-16-9-11-20-18(13-16)19(15-23(26)27)24(25-20)17-10-12-21(28-5-2)22(14-17)29-6-3/h9-14,25H,4-8,15H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1841 kcal/mol

Physical Properties
Molecular Weight: 395.499 g/mol	logS: -6.87559	SlogP: 5.60194	Reactive groups: 0

Topological Properties
Globularity: 0.0297618	Sterimol/B1: 2.46503	Sterimol/B2: 4.47451	Sterimol/B3: 4.83482
Sterimol/B4: 7.59804	Sterimol/L: 20.5697

Surface and Volume Properties
Accessible surface: 741.167	Positive charged surface: 510.499	Negative charged surface: 227.24	Volume: 400.125
Hydrophobic surface: 554.104	Hydrophilic surface: 187.063

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03068126
PUBCHEM-ZINC03745975