MMsINC Database Search


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MMsINC code: MMs01969051

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)NCCC(OC)=O)C(=O)c1c2)CC

InChI:

InChI=1/C17H18N2O6/c1-3-19-8-11(17(22)18-5-4-15(20)23-2)16(21)10-6-13-14(7-12(10)19)25-9-24-13/h6-8H,3-5,9H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2704 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -2.79317	SlogP: 1.0011	Reactive groups: 1

Topological Properties
Globularity: 0.016827	Sterimol/B1: 2.0429	Sterimol/B2: 2.29725	Sterimol/B3: 3.40901
Sterimol/B4: 8.46034	Sterimol/L: 18.5149

Surface and Volume Properties
Accessible surface: 591.326	Positive charged surface: 419.615	Negative charged surface: 171.711	Volume: 307.125
Hydrophobic surface: 390.732	Hydrophilic surface: 200.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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.