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MMsINC code: MMs02617152

Type: Neutral
Formula: C₁₉H₂₇NO₄

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1(CCCc1ccccc1)C(O)=O

InChI:

InChI=1/C19H27NO4/c1-18(2,3)24-17(23)20-14-8-13-19(20,16(21)22)12-7-11-15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6992 kcal/mol

Physical Properties
Molecular Weight: 333.428 g/mol	logS: -3.81015	SlogP: 3.86357	Reactive groups: 0

Topological Properties
Globularity: 0.17824	Sterimol/B1: 2.75041	Sterimol/B2: 2.87227	Sterimol/B3: 5.24331
Sterimol/B4: 8.51942	Sterimol/L: 14.3958

Surface and Volume Properties
Accessible surface: 595.185	Positive charged surface: 393.628	Negative charged surface: 201.557	Volume: 337
Hydrophobic surface: 468.843	Hydrophilic surface: 126.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02617153
PEPTECH-ZINC04241190