MMsINC Database Search


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MMsINC code: MMs03539965

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

Oc1c2c(cc(c1)CN(CCO)CCO)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C19H19NO6/c21-6-4-20(5-7-22)10-11-8-13-17(15(24)9-11)19(26)16-12(18(13)25)2-1-3-14(16)23/h1-3,8-9,21-24H,4-7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.461 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -2.62747	SlogP: 0.9262	Reactive groups: 0

Topological Properties
Globularity: 0.0703866	Sterimol/B1: 2.77444	Sterimol/B2: 3.21692	Sterimol/B3: 4.14348
Sterimol/B4: 7.06441	Sterimol/L: 16.4162

Surface and Volume Properties
Accessible surface: 577.46	Positive charged surface: 409.502	Negative charged surface: 167.958	Volume: 320.875
Hydrophobic surface: 338.11	Hydrophilic surface: 239.35

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs03539966
PUBCHEM-ZINC06093796