MMsINC Database Search


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MMsINC code: MMs02035936

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

Oc1cc(NC(=O)CC(NCCCCCC)C(O)=O)ccc1

InChI:

InChI=1/C16H24N2O4/c1-2-3-4-5-9-17-14(16(21)22)11-15(20)18-12-7-6-8-13(19)10-12/h6-8,10,14,17,19H,2-5,9,11H2,1H3,(H,18,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6912 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -2.94436	SlogP: 2.3439	Reactive groups: 0

Topological Properties
Globularity: 0.0671626	Sterimol/B1: 3.18634	Sterimol/B2: 3.31667	Sterimol/B3: 4.62257
Sterimol/B4: 9.43023	Sterimol/L: 16.7471

Surface and Volume Properties
Accessible surface: 611.329	Positive charged surface: 424.77	Negative charged surface: 186.558	Volume: 307
Hydrophobic surface: 404.75	Hydrophilic surface: 206.579

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.