MMsINC Database Search


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MMsINC code: MMs01874384

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(C)C)c1ccc(cc1)\C=C\C(=O)c1[nH]c(C)c(C(OC)=O)c1C

InChI:

InChI=1/C20H23NO4/c1-12(2)25-16-9-6-15(7-10-16)8-11-17(22)19-13(3)18(14(4)21-19)20(23)24-5/h6-12,21H,1-5H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5075 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.12004	SlogP: 4.10144	Reactive groups: 1

Topological Properties
Globularity: 0.0182998	Sterimol/B1: 2.90558	Sterimol/B2: 2.9863	Sterimol/B3: 3.61713
Sterimol/B4: 7.06781	Sterimol/L: 20.254

Surface and Volume Properties
Accessible surface: 650.857	Positive charged surface: 402.155	Negative charged surface: 248.702	Volume: 340.875
Hydrophobic surface: 515.828	Hydrophilic surface: 135.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.