MMsINC Database Search


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MMsINC code: MMs03476891

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

o1nc(C)c(COC(=O)COc2ccc(cc2)C(=O)c2ccccc2)c1C

InChI:

InChI=1/C21H19NO5/c1-14-19(15(2)27-22-14)12-26-20(23)13-25-18-10-8-17(9-11-18)21(24)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.621 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -4.95727	SlogP: 3.91104	Reactive groups: 1

Topological Properties
Globularity: 0.0387207	Sterimol/B1: 2.3594	Sterimol/B2: 3.01434	Sterimol/B3: 4.45973
Sterimol/B4: 6.64828	Sterimol/L: 20.7586

Surface and Volume Properties
Accessible surface: 651.242	Positive charged surface: 354.705	Negative charged surface: 296.537	Volume: 346.5
Hydrophobic surface: 538.919	Hydrophilic surface: 112.323

Pharmacophoric Properties
Hydrogen bond donors: 0	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.