MMsINC Database Search


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MMsINC code: MMs01320250

Type: Neutral
Formula: C₁₆H₂₇NO₃

SMILES:

O(C(=O)C1CCCCC1)CC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C16H27NO3/c1-12-7-6-8-13(2)17(12)15(18)11-20-16(19)14-9-4-3-5-10-14/h12-14H,3-11H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3659 kcal/mol

Physical Properties
Molecular Weight: 281.396 g/mol	logS: -3.32838	SlogP: 2.8994	Reactive groups: 0

Topological Properties
Globularity: 0.0575628	Sterimol/B1: 2.22084	Sterimol/B2: 2.46599	Sterimol/B3: 4.53862
Sterimol/B4: 6.9051	Sterimol/L: 15.9785

Surface and Volume Properties
Accessible surface: 541.976	Positive charged surface: 412.839	Negative charged surface: 129.136	Volume: 292.25
Hydrophobic surface: 455.876	Hydrophilic surface: 86.1

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

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.