MMsINC Database Search


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MMsINC code: MMs02652072

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(C(=O)C(NC(=O)c1cc(C)c(cc1)C)CC(C)C)C

InChI:

InChI=1/C16H23NO3/c1-10(2)8-14(16(19)20-5)17-15(18)13-7-6-11(3)12(4)9-13/h6-7,9-10,14H,8H2,1-5H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7525 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -4.44644	SlogP: 2.62094	Reactive groups: 0

Topological Properties
Globularity: 0.0801739	Sterimol/B1: 3.40234	Sterimol/B2: 3.86604	Sterimol/B3: 4.0463
Sterimol/B4: 6.50304	Sterimol/L: 15.3578

Surface and Volume Properties
Accessible surface: 551.985	Positive charged surface: 374.077	Negative charged surface: 177.909	Volume: 286.625
Hydrophobic surface: 459.652	Hydrophilic surface: 92.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.