MMsINC Database Search


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MMsINC code: MMs00946614

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)NCc2ccc(cc2)C)C1=O

InChI:

InChI=1/C22H23NO4/c1-13-4-6-16(7-5-13)12-23-20(25)11-9-18-14(2)17-8-10-19(24)15(3)21(17)27-22(18)26/h4-8,10,24H,9,11-12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5591 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.08774	SlogP: 4.06454	Reactive groups: 0

Topological Properties
Globularity: 0.0678184	Sterimol/B1: 2.51402	Sterimol/B2: 3.4571	Sterimol/B3: 5.90091
Sterimol/B4: 5.96463	Sterimol/L: 20.6025

Surface and Volume Properties
Accessible surface: 668.68	Positive charged surface: 410.318	Negative charged surface: 258.362	Volume: 358.75
Hydrophobic surface: 523.604	Hydrophilic surface: 145.076

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.