MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01795266

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)Nc2cc(cc(c2)C)C)C1=O

InChI:

InChI=1/C24H23NO4/c1-13-7-14(2)9-17(8-13)25-23(26)6-5-18-16(4)20-10-19-15(3)12-28-21(19)11-22(20)29-24(18)27/h7-12H,5-6H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8652 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -7.4249	SlogP: 5.46946	Reactive groups: 0

Topological Properties
Globularity: 0.0380177	Sterimol/B1: 2.50741	Sterimol/B2: 3.36781	Sterimol/B3: 5.0634
Sterimol/B4: 6.1839	Sterimol/L: 21.0472

Surface and Volume Properties
Accessible surface: 680.596	Positive charged surface: 396.521	Negative charged surface: 278.538	Volume: 376.625
Hydrophobic surface: 574.552	Hydrophilic surface: 106.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.