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MMsINC code: MMs00044186

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C(C)(C)C)C(=O)Nc1cc(ccc1)CCC(O)=O

InChI:

InChI=1/C14H19NO4/c1-14(2,3)19-13(18)15-11-6-4-5-10(9-11)7-8-12(16)17/h4-6,9H,7-8H2,1-3H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2932 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.55821	SlogP: 3.05077	Reactive groups: 0

Topological Properties
Globularity: 0.0468646	Sterimol/B1: 2.09023	Sterimol/B2: 3.82227	Sterimol/B3: 4.86924
Sterimol/B4: 5.07189	Sterimol/L: 17.0375

Surface and Volume Properties
Accessible surface: 520.873	Positive charged surface: 336.563	Negative charged surface: 184.31	Volume: 261.5
Hydrophobic surface: 324.762	Hydrophilic surface: 196.111

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00044187
APOLLO-ZINC00153966