MMsINC Database Search


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MMsINC code: MMs01338146

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1cc2c(cc1O)cccc2)C

InChI:

InChI=1/C19H21NO5/c1-12-9-20(10-13(2)25-12)18(22)11-24-19(23)16-7-14-5-3-4-6-15(14)8-17(16)21/h3-8,12-13,21H,9-11H2,1-2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.73 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.29502	SlogP: 2.338	Reactive groups: 0

Topological Properties
Globularity: 0.0297946	Sterimol/B1: 2.2111	Sterimol/B2: 2.77532	Sterimol/B3: 4.91851
Sterimol/B4: 6.98227	Sterimol/L: 17.9173

Surface and Volume Properties
Accessible surface: 601.807	Positive charged surface: 386.327	Negative charged surface: 204.727	Volume: 323.5
Hydrophobic surface: 443.235	Hydrophilic surface: 158.572

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

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.