MMsINC Database Search


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MMsINC code: MMs01178851

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

O1c2c(OC1)cccc2CN(C(=O)Cc1cc2OCOc2cc1)c1ccccc1

InChI:

InChI=1/C23H19NO5/c25-22(12-16-9-10-19-21(11-16)28-14-26-19)24(18-6-2-1-3-7-18)13-17-5-4-8-20-23(17)29-15-27-20/h1-11H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.158 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -4.98845	SlogP: 4.18627	Reactive groups: 0

Topological Properties
Globularity: 0.113182	Sterimol/B1: 2.53621	Sterimol/B2: 3.11802	Sterimol/B3: 4.99034
Sterimol/B4: 10.2159	Sterimol/L: 16.2697

Surface and Volume Properties
Accessible surface: 617.95	Positive charged surface: 408.34	Negative charged surface: 209.61	Volume: 363.625
Hydrophobic surface: 504.027	Hydrophilic surface: 113.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.