MMsINC Database Search


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MMsINC code: MMs01251317

Type: Neutral
Formula: C₁₆H₂₉NO₃

SMILES:

O(C(=O)C(NC(=O)CCC1CCCCC1)CC(C)C)C

InChI:

InChI=1/C16H29NO3/c1-12(2)11-14(16(19)20-3)17-15(18)10-9-13-7-5-4-6-8-13/h12-14H,4-11H2,1-3H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6786 kcal/mol

Physical Properties
Molecular Weight: 283.412 g/mol	logS: -4.92911	SlogP: 3.0508	Reactive groups: 0

Topological Properties
Globularity: 0.0757955	Sterimol/B1: 2.38223	Sterimol/B2: 3.09889	Sterimol/B3: 5.11288
Sterimol/B4: 8.01854	Sterimol/L: 15.9109

Surface and Volume Properties
Accessible surface: 584.737	Positive charged surface: 456.034	Negative charged surface: 128.703	Volume: 305
Hydrophobic surface: 481.834	Hydrophilic surface: 102.903

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.