MMsINC Database Search


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MMsINC code: MMs01179720

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1c2c(OC1)cccc2CN(C(=O)Cc1cc2OCOc2cc1)C1CC1

InChI:

InChI=1/C20H19NO5/c22-19(9-13-4-7-16-18(8-13)25-11-23-16)21(15-5-6-15)10-14-2-1-3-17-20(14)26-12-24-17/h1-4,7-8,15H,5-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.615 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.71697	SlogP: 3.14407	Reactive groups: 0

Topological Properties
Globularity: 0.0774472	Sterimol/B1: 2.95038	Sterimol/B2: 4.20191	Sterimol/B3: 4.28762
Sterimol/B4: 7.41173	Sterimol/L: 16.1827

Surface and Volume Properties
Accessible surface: 580.634	Positive charged surface: 399.93	Negative charged surface: 180.704	Volume: 331
Hydrophobic surface: 434.639	Hydrophilic surface: 145.995

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.