MMsINC Database Search


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MMsINC code: MMs00259518

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(C)(C)C)cc1)CCOC

InChI:

InChI=1/C15H21NO4/c1-15(2,3)14(18)16-12-7-5-11(6-8-12)13(17)20-10-9-19-4/h5-8H,9-10H2,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7783 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.72401	SlogP: 2.4744	Reactive groups: 0

Topological Properties
Globularity: 0.033651	Sterimol/B1: 2.57234	Sterimol/B2: 2.86377	Sterimol/B3: 4.03318
Sterimol/B4: 7.05878	Sterimol/L: 17.0152

Surface and Volume Properties
Accessible surface: 565.084	Positive charged surface: 401.259	Negative charged surface: 163.825	Volume: 281.125
Hydrophobic surface: 442.326	Hydrophilic surface: 122.758

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