MMsINC Database Search


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MMsINC code: MMs01474647

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1c2c(OCC1C(OCC(=O)c1cc(n(CC=C)c1C)C)=O)cccc2

InChI:

InChI=1/C20H21NO5/c1-4-9-21-13(2)10-15(14(21)3)16(22)11-25-20(23)19-12-24-17-7-5-6-8-18(17)26-19/h4-8,10,19H,1,9,11-12H2,2-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8126 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -3.60214	SlogP: 3.12324	Reactive groups: 0

Topological Properties
Globularity: 0.0232972	Sterimol/B1: 2.2756	Sterimol/B2: 2.68468	Sterimol/B3: 4.34802
Sterimol/B4: 6.80769	Sterimol/L: 20.5358

Surface and Volume Properties
Accessible surface: 639.008	Positive charged surface: 390.612	Negative charged surface: 248.395	Volume: 343.5
Hydrophobic surface: 494.866	Hydrophilic surface: 144.142

Pharmacophoric Properties
Hydrogen bond donors: 0	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.