MMsINC Database Search


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MMsINC code: MMs01412989

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(CC(=O)c1cc(n(c1C)-c1ccc(cc1)C(OC)=O)C)C(=O)\C=C\C

InChI:

InChI=1/C20H21NO5/c1-5-6-19(23)26-12-18(22)17-11-13(2)21(14(17)3)16-9-7-15(8-10-16)20(24)25-4/h5-11H,12H2,1-4H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.034 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.09419	SlogP: 3.18274	Reactive groups: 0

Topological Properties
Globularity: 0.0205775	Sterimol/B1: 2.89736	Sterimol/B2: 3.15962	Sterimol/B3: 3.42765
Sterimol/B4: 6.17254	Sterimol/L: 22.7299

Surface and Volume Properties
Accessible surface: 665.701	Positive charged surface: 417.019	Negative charged surface: 248.682	Volume: 346.375
Hydrophobic surface: 525.036	Hydrophilic surface: 140.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.