MMsINC Database Search


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MMsINC code: MMs02867948

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)C(CCCC)CC)C

InChI:

InChI=1/C16H23NO3/c1-4-6-9-12(5-2)15(18)17-14-11-8-7-10-13(14)16(19)20-3/h7-8,10-12H,4-6,9H2,1-3H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9402 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -4.44048	SlogP: 3.6281	Reactive groups: 0

Topological Properties
Globularity: 0.0746103	Sterimol/B1: 2.69451	Sterimol/B2: 4.41633	Sterimol/B3: 5.38711
Sterimol/B4: 6.30075	Sterimol/L: 16.1907

Surface and Volume Properties
Accessible surface: 546.606	Positive charged surface: 389.644	Negative charged surface: 156.962	Volume: 287.125
Hydrophobic surface: 454.99	Hydrophilic surface: 91.616

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.