MMsINC Database Search


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MMsINC code: MMs01269182

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)CC(C)C)cc1OC

InChI:

InChI=1/C15H21NO5/c1-9(2)6-14(17)16-11-8-13(20-4)12(19-3)7-10(11)15(18)21-5/h7-9H,6H2,1-5H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3898 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -3.30903	SlogP: 2.475	Reactive groups: 0

Topological Properties
Globularity: 0.0590994	Sterimol/B1: 1.969	Sterimol/B2: 4.6262	Sterimol/B3: 6.36787
Sterimol/B4: 6.68233	Sterimol/L: 15.5815

Surface and Volume Properties
Accessible surface: 562.111	Positive charged surface: 459.336	Negative charged surface: 102.775	Volume: 283.5
Hydrophobic surface: 452.43	Hydrophilic surface: 109.681

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.