MMsINC Database Search


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MMsINC code: MMs00577804

Type: Neutral
Formula: C₁₁H₁₁NO₅

SMILES:

O1c2cc(C(=O)C)c(NC(OC)=O)cc2OC1

InChI:

InChI=1/C11H11NO5/c1-6(13)7-3-9-10(17-5-16-9)4-8(7)12-11(14)15-2/h3-4H,5H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4469 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -1.93116	SlogP: 1.7962	Reactive groups: 0

Topological Properties
Globularity: 0.0385861	Sterimol/B1: 2.45858	Sterimol/B2: 2.70603	Sterimol/B3: 2.75626
Sterimol/B4: 8.26537	Sterimol/L: 12.8968

Surface and Volume Properties
Accessible surface: 436.688	Positive charged surface: 309.312	Negative charged surface: 127.375	Volume: 204.875
Hydrophobic surface: 295.042	Hydrophilic surface: 141.646

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.