MMsINC Database Search


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MMsINC code: MMs03566806

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

Oc1cc(ccc1)\C=C\1/C(C(OCC)=O)=C(N(CC(C)C)C/1=O)C

InChI:

InChI=1/C19H23NO4/c1-5-24-19(23)17-13(4)20(11-12(2)3)18(22)16(17)10-14-7-6-8-15(21)9-14/h6-10,12,21H,5,11H2,1-4H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.325 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -3.78177	SlogP: 3.1109	Reactive groups: 0

Topological Properties
Globularity: 0.0770494	Sterimol/B1: 2.12701	Sterimol/B2: 3.19884	Sterimol/B3: 3.94142
Sterimol/B4: 9.04452	Sterimol/L: 15.3344

Surface and Volume Properties
Accessible surface: 573.611	Positive charged surface: 370.822	Negative charged surface: 202.789	Volume: 325.5
Hydrophobic surface: 403.797	Hydrophilic surface: 169.814

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.