MMsINC Database Search


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MMsINC code: MMs01482672

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C)c1ccccc1NC(=O)C(OC(=O)c1cc2c(cc1O)cccc2)C

InChI:

InChI=1/C21H19NO5/c1-13(20(24)22-17-9-5-6-10-19(17)26-2)27-21(25)16-11-14-7-3-4-8-15(14)12-18(16)23/h3-13,23H,1-2H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.107 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.65656	SlogP: 3.738	Reactive groups: 0

Topological Properties
Globularity: 0.0465177	Sterimol/B1: 2.18639	Sterimol/B2: 3.32719	Sterimol/B3: 6.00662
Sterimol/B4: 7.05072	Sterimol/L: 18.5831

Surface and Volume Properties
Accessible surface: 640.827	Positive charged surface: 391.642	Negative charged surface: 238.828	Volume: 343.625
Hydrophobic surface: 511.519	Hydrophilic surface: 129.308

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.