MMsINC Database Search


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MMsINC code: MMs00002809

Type: Neutral
Formula: C₁₁H₁₅NO₅

SMILES:

O(C)c1c(N)c(cc(OC)c1OC)C(OC)=O

InChI:

InChI=1/C11H15NO5/c1-14-7-5-6(11(13)17-4)8(12)10(16-3)9(7)15-2/h5H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.142 kcal/mol

Physical Properties
Molecular Weight: 241.243 g/mol	logS: -1.63863	SlogP: 1.0812	Reactive groups: 0

Topological Properties
Globularity: 0.0780335	Sterimol/B1: 2.48853	Sterimol/B2: 2.51391	Sterimol/B3: 3.8092
Sterimol/B4: 8.26167	Sterimol/L: 13.0468

Surface and Volume Properties
Accessible surface: 462.03	Positive charged surface: 406.686	Negative charged surface: 55.3438	Volume: 222.125
Hydrophobic surface: 372.947	Hydrophilic surface: 89.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.