MMsINC Database Search


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MMsINC code: MMs01485420

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O1CCCC1CNC(=O)COC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H25NO4/c1-18(2,3)14-8-6-13(7-9-14)17(21)23-12-16(20)19-11-15-5-4-10-22-15/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5892 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -4.65378	SlogP: 2.4361	Reactive groups: 0

Topological Properties
Globularity: 0.0223538	Sterimol/B1: 2.37949	Sterimol/B2: 3.95473	Sterimol/B3: 4.45482
Sterimol/B4: 4.86413	Sterimol/L: 20.3922

Surface and Volume Properties
Accessible surface: 624.967	Positive charged surface: 438.584	Negative charged surface: 186.383	Volume: 323
Hydrophobic surface: 471.323	Hydrophilic surface: 153.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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.