MMsINC Database Search


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MMsINC code: MMs02323506

Type: Neutral
Formula: C₁₁H₁₅NO₅

SMILES:

Oc1cc(N(CCO)CCO)ccc1C(O)=O

InChI:

InChI=1/C11H15NO5/c13-5-3-12(4-6-14)8-1-2-9(11(16)17)10(15)7-8/h1-2,7,13-15H,3-6H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9535 kcal/mol

Physical Properties
Molecular Weight: 241.243 g/mol	logS: -0.51466	SlogP: -0.1186	Reactive groups: 0

Topological Properties
Globularity: 0.116943	Sterimol/B1: 2.91347	Sterimol/B2: 3.4269	Sterimol/B3: 4.01091
Sterimol/B4: 5.65852	Sterimol/L: 12.2288

Surface and Volume Properties
Accessible surface: 440.298	Positive charged surface: 326.19	Negative charged surface: 114.109	Volume: 220.5
Hydrophobic surface: 207.005	Hydrophilic surface: 233.293

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02323507
NCID-ZINC01691427