MMsINC Database Search


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MMsINC code: MMs00279388

Type: Neutral
Formula: C₁₄H₁₉NO₆

SMILES:

o1c(C)c(cc1C)C(=O)NC(CCC(OC)=O)C(OC)=O

InChI:

InChI=1/C14H19NO6/c1-8-7-10(9(2)21-8)13(17)15-11(14(18)20-4)5-6-12(16)19-3/h7,11H,5-6H2,1-4H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1929 kcal/mol

Physical Properties
Molecular Weight: 297.307 g/mol	logS: -2.65647	SlogP: 1.12104	Reactive groups: 1

Topological Properties
Globularity: 0.132826	Sterimol/B1: 2.45673	Sterimol/B2: 3.23233	Sterimol/B3: 5.71522
Sterimol/B4: 9.42375	Sterimol/L: 14.5204

Surface and Volume Properties
Accessible surface: 575.828	Positive charged surface: 399.971	Negative charged surface: 175.857	Volume: 278.875
Hydrophobic surface: 465.103	Hydrophilic surface: 110.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.