MMsINC Database Search


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MMsINC code: MMs01085938

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

Oc1cc(ccc1)C1NC(=O)NC(C)=C1C(OCCCCCC)=O

InChI:

InChI=1/C18H24N2O4/c1-3-4-5-6-10-24-17(22)15-12(2)19-18(23)20-16(15)13-8-7-9-14(21)11-13/h7-9,11,16,21H,3-6,10H2,1-2H3,(H2,19,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6068 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.23025	SlogP: 3.2391	Reactive groups: 0

Topological Properties
Globularity: 0.0657338	Sterimol/B1: 3.13349	Sterimol/B2: 3.94449	Sterimol/B3: 5.15431
Sterimol/B4: 5.77115	Sterimol/L: 17.5661

Surface and Volume Properties
Accessible surface: 591.431	Positive charged surface: 400.54	Negative charged surface: 190.891	Volume: 323.875
Hydrophobic surface: 416.067	Hydrophilic surface: 175.364

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.