MMsINC Database Search


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MMsINC code: MMs00669205

Type: Neutral
Formula: C₂₄H₂₇NO₄

SMILES:

O(CC(OCC)=O)c1cc2c(n(CC(C)C)c(C)c2C(=O)c2ccccc2)cc1

InChI:

InChI=1/C24H27NO4/c1-5-28-22(26)15-29-19-11-12-21-20(13-19)23(17(4)25(21)14-16(2)3)24(27)18-9-7-6-8-10-18/h6-13,16H,5,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.134 kcal/mol

Physical Properties
Molecular Weight: 393.483 g/mol	logS: -5.4715	SlogP: 5.04502	Reactive groups: 1

Topological Properties
Globularity: 0.0588362	Sterimol/B1: 4.17448	Sterimol/B2: 4.29202	Sterimol/B3: 6.24041
Sterimol/B4: 8.83385	Sterimol/L: 17.8944

Surface and Volume Properties
Accessible surface: 719.555	Positive charged surface: 447.351	Negative charged surface: 268.402	Volume: 394.5
Hydrophobic surface: 575.158	Hydrophilic surface: 144.397

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.