MMsINC Database Search


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MMsINC code: MMs00485117

Type: Neutral
Formula: C₁₄H₂₃NO₄

SMILES:

O(C(C)(C)C)C(=O)N1C2C(CC1C(O)=O)CCCC2

InChI:

InChI=1/C14H23NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4639 kcal/mol

Physical Properties
Molecular Weight: 269.341 g/mol	logS: -2.40772	SlogP: 2.6392	Reactive groups: 0

Topological Properties
Globularity: 0.106007	Sterimol/B1: 2.51837	Sterimol/B2: 2.86072	Sterimol/B3: 4.49505
Sterimol/B4: 7.49464	Sterimol/L: 13.6151

Surface and Volume Properties
Accessible surface: 499.848	Positive charged surface: 362.988	Negative charged surface: 136.86	Volume: 264.125
Hydrophobic surface: 356.562	Hydrophilic surface: 143.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00485118
BACHEM-ZINC04899626