MMsINC Database Search


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MMsINC code: MMs00176632

Type: Neutral
Formula: C₁₇H₂₁NO₇

SMILES:

O(C)c1cc(ccc1O)C1N(CC(OC)OC)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C17H21NO7/c1-9(19)14-15(10-5-6-11(20)12(7-10)23-2)18(17(22)16(14)21)8-13(24-3)25-4/h5-7,13,15,20-21H,8H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4047 kcal/mol

Physical Properties
Molecular Weight: 351.355 g/mol	logS: -1.9565	SlogP: 1.3996	Reactive groups: 1

Topological Properties
Globularity: 0.286924	Sterimol/B1: 2.19226	Sterimol/B2: 4.5131	Sterimol/B3: 6.32899
Sterimol/B4: 7.20916	Sterimol/L: 13.7402

Surface and Volume Properties
Accessible surface: 577.598	Positive charged surface: 436.479	Negative charged surface: 141.12	Volume: 320
Hydrophobic surface: 404.826	Hydrophilic surface: 172.772

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs00176634
ASINEX-ZINC00813466