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MMsINC code: MMs02617243

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(C(C)(C)C)C(=O)N1CC(CC1C(O)=O)Cc1ccccc1C

InChI:

InChI=1/C18H25NO4/c1-12-7-5-6-8-14(12)9-13-10-15(16(20)21)19(11-13)17(22)23-18(2,3)4/h5-8,13,15H,9-11H2,1-4H3,(H,20,21)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4737 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -3.44164	SlogP: 3.24769	Reactive groups: 0

Topological Properties
Globularity: 0.128517	Sterimol/B1: 2.61098	Sterimol/B2: 4.87629	Sterimol/B3: 5.63823
Sterimol/B4: 6.11561	Sterimol/L: 14.0884

Surface and Volume Properties
Accessible surface: 582.417	Positive charged surface: 376.714	Negative charged surface: 205.703	Volume: 321
Hydrophobic surface: 436.409	Hydrophilic surface: 146.008

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02617244
PEPTECH-ZINC04241371