MMsINC Database Search


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MMsINC code: MMs00000845

Type: Neutral
Formula: C₁₁H₁₅NO₅

SMILES:

O(C)c1cc(OC)c(OC)cc1C(N)C(O)=O

InChI:

InChI=1/C11H15NO5/c1-15-7-5-9(17-3)8(16-2)4-6(7)10(12)11(13)14/h4-5,10H,12H2,1-3H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4129 kcal/mol

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

Topological Properties
Globularity: 0.12506	Sterimol/B1: 2.56557	Sterimol/B2: 3.33175	Sterimol/B3: 3.46922
Sterimol/B4: 9.07664	Sterimol/L: 11.2499

Surface and Volume Properties
Accessible surface: 458.247	Positive charged surface: 367.528	Negative charged surface: 90.7186	Volume: 222.75
Hydrophobic surface: 300.915	Hydrophilic surface: 157.332

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

MMs00000846
ACDBLOCKS-ZINC02582452