MMsINC Database Search


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MMsINC code: MMs00946621

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)NCc2cc(OC)ccc2)C1=O

InChI:

InChI=1/C22H23NO5/c1-13-17-7-9-19(24)14(2)21(17)28-22(26)18(13)8-10-20(25)23-12-15-5-4-6-16(11-15)27-3/h4-7,9,11,24H,8,10,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8818 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.6642	SlogP: 3.76472	Reactive groups: 0

Topological Properties
Globularity: 0.0720314	Sterimol/B1: 2.52891	Sterimol/B2: 3.07595	Sterimol/B3: 6.0713
Sterimol/B4: 6.18961	Sterimol/L: 20.4292

Surface and Volume Properties
Accessible surface: 672.063	Positive charged surface: 436.129	Negative charged surface: 235.934	Volume: 364.75
Hydrophobic surface: 520.718	Hydrophilic surface: 151.345

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.