MMsINC Database Search


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MMsINC code: MMs00000855

Type: Neutral
Formula: C₁₁H₁₅NO₅

SMILES:

O(C)c1c(OC)c(OC)ccc1C(N)C(O)=O

InChI:

InChI=1/C11H15NO5/c1-15-7-5-4-6(8(12)11(13)14)9(16-2)10(7)17-3/h4-5,8H,12H2,1-3H3,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6153 kcal/mol

Physical Properties
Molecular Weight: 241.243 g/mol	logS: -1.19678	SlogP: 0.8923	Reactive groups: 0

Topological Properties
Globularity: 0.21079	Sterimol/B1: 2.82722	Sterimol/B2: 3.51898	Sterimol/B3: 4.16379
Sterimol/B4: 6.5542	Sterimol/L: 11.4369

Surface and Volume Properties
Accessible surface: 453.408	Positive charged surface: 357.85	Negative charged surface: 95.558	Volume: 223.5
Hydrophobic surface: 300.858	Hydrophilic surface: 152.55

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00000856
ACDBLOCKS-ZINC02582457