MMsINC Database Search


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MMsINC code: MMs01795270

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O1c2c(ccc(OCC(=O)c3c4c(n(C)c3C)cccc4)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C24H23NO4/c1-13-14(2)24(27)29-23-15(3)21(11-10-17(13)23)28-12-20(26)22-16(4)25(5)19-9-7-6-8-18(19)22/h6-11H,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.48 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -5.92575	SlogP: 5.12844	Reactive groups: 0

Topological Properties
Globularity: 0.00771171	Sterimol/B1: 2.37877	Sterimol/B2: 2.53199	Sterimol/B3: 3.57977
Sterimol/B4: 7.48976	Sterimol/L: 18.9881

Surface and Volume Properties
Accessible surface: 658.216	Positive charged surface: 393.167	Negative charged surface: 259.237	Volume: 377.75
Hydrophobic surface: 567.961	Hydrophilic surface: 90.255

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.