MMsINC Database Search


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MMsINC code: MMs02456947

Type: Neutral
Formula: C₁₇H₂₁NO₆

SMILES:

O(C)c1c2CC(C\C(=N\OC(=O)C)\c2ccc1OC)C(OCC)=O

InChI:

InChI=1/C17H21NO6/c1-5-23-17(20)11-8-13-12(14(9-11)18-24-10(2)19)6-7-15(21-3)16(13)22-4/h6-7,11H,5,8-9H2,1-4H3/b18-14+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.339 kcal/mol

Physical Properties
Molecular Weight: 335.356 g/mol	logS: -2.87889	SlogP: 2.09647	Reactive groups: 0

Topological Properties
Globularity: 0.0368584	Sterimol/B1: 2.58912	Sterimol/B2: 3.44639	Sterimol/B3: 3.58778
Sterimol/B4: 9.24125	Sterimol/L: 16.5622

Surface and Volume Properties
Accessible surface: 608.253	Positive charged surface: 446.721	Negative charged surface: 161.532	Volume: 315
Hydrophobic surface: 477.754	Hydrophilic surface: 130.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.