MMsINC Database Search


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MMsINC code: MMs00357918

Type: Neutral
Formula: C₁₉H₂₃NO₆

SMILES:

O(CC)c1cc(ccc1O)C1C(C(OC)=O)C(=NC(C)=C1C(OC)=O)C

InChI:

InChI=1/C19H23NO6/c1-6-26-14-9-12(7-8-13(14)21)17-15(18(22)24-4)10(2)20-11(3)16(17)19(23)25-5/h7-9,15,17,21H,6H2,1-5H3/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0068 kcal/mol

Physical Properties
Molecular Weight: 361.394 g/mol	logS: -3.05357	SlogP: 2.5852	Reactive groups: 0

Topological Properties
Globularity: 0.324248	Sterimol/B1: 3.67901	Sterimol/B2: 5.38848	Sterimol/B3: 6.0679
Sterimol/B4: 6.621	Sterimol/L: 14.6173

Surface and Volume Properties
Accessible surface: 623.048	Positive charged surface: 473.87	Negative charged surface: 149.177	Volume: 339
Hydrophobic surface: 497.711	Hydrophilic surface: 125.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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