MMsINC Database Search


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MMsINC code: MMs01276683

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

Oc1c2c(cccc2)c(O)cc1C(OCC(=O)N1c2c(CC1C)cccc2)=O

InChI:

InChI=1/C22H19NO5/c1-13-10-14-6-2-5-9-18(14)23(13)20(25)12-28-22(27)17-11-19(24)15-7-3-4-8-16(15)21(17)26/h2-9,11,13,24,26H,10,12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.03 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.32211	SlogP: 3.38557	Reactive groups: 0

Topological Properties
Globularity: 0.0122874	Sterimol/B1: 2.24063	Sterimol/B2: 2.39862	Sterimol/B3: 3.61969
Sterimol/B4: 8.08825	Sterimol/L: 18.8826

Surface and Volume Properties
Accessible surface: 629.111	Positive charged surface: 369.392	Negative charged surface: 248.648	Volume: 348.75
Hydrophobic surface: 468.265	Hydrophilic surface: 160.846

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.