MMsINC Database Search


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MMsINC code: MMs01609897

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(=O)NC

InChI:

InChI=1/C12H17NO4/c1-13-11(14)7-8-5-9(15-2)12(17-4)10(6-8)16-3/h5-6H,7H2,1-4H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6892 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.74362	SlogP: 1.00087	Reactive groups: 0

Topological Properties
Globularity: 0.071487	Sterimol/B1: 2.09888	Sterimol/B2: 4.03418	Sterimol/B3: 5.92869
Sterimol/B4: 5.93064	Sterimol/L: 14.5246

Surface and Volume Properties
Accessible surface: 484.379	Positive charged surface: 427.169	Negative charged surface: 57.2103	Volume: 236.625
Hydrophobic surface: 412.246	Hydrophilic surface: 72.133

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.