MMsINC Database Search


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MMsINC code: MMs01783683

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)NCCc2ccccc2)C1=O

InChI:

InChI=1/C24H23NO4/c1-15-14-28-21-13-22-20(12-19(15)21)16(2)18(24(27)29-22)8-9-23(26)25-11-10-17-6-4-3-5-7-17/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8317 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.48257	SlogP: 4.57279	Reactive groups: 0

Topological Properties
Globularity: 0.0235311	Sterimol/B1: 2.01952	Sterimol/B2: 3.00737	Sterimol/B3: 3.89018
Sterimol/B4: 7.72231	Sterimol/L: 22.6221

Surface and Volume Properties
Accessible surface: 687.389	Positive charged surface: 397.78	Negative charged surface: 283.804	Volume: 379.5
Hydrophobic surface: 573.182	Hydrophilic surface: 114.207

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.