MMsINC Database Search


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MMsINC code: MMs02312361

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NC(CO)C

InChI:

InChI=1/C15H21NO5/c1-10(9-17)16-14(18)6-5-11-7-12(19-2)15(21-4)13(8-11)20-3/h5-8,10,17H,9H2,1-4H3,(H,16,18)/b6-5+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6713 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -2.31264	SlogP: 1.2226	Reactive groups: 0

Topological Properties
Globularity: 0.0311095	Sterimol/B1: 2.16309	Sterimol/B2: 4.14671	Sterimol/B3: 4.34976
Sterimol/B4: 7.02302	Sterimol/L: 16.5509

Surface and Volume Properties
Accessible surface: 582.518	Positive charged surface: 461.443	Negative charged surface: 121.075	Volume: 286.875
Hydrophobic surface: 453.155	Hydrophilic surface: 129.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.