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MMsINC code: MMs02546457

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)CC(O)=O

InChI:

InChI=1/C15H21NO4/c1-15(2,3)20-14(19)16-12(10-13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.595 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.52869	SlogP: 2.59707	Reactive groups: 0

Topological Properties
Globularity: 0.183626	Sterimol/B1: 2.37514	Sterimol/B2: 4.8311	Sterimol/B3: 4.88476
Sterimol/B4: 7.80167	Sterimol/L: 11.8016

Surface and Volume Properties
Accessible surface: 502.651	Positive charged surface: 335.945	Negative charged surface: 166.706	Volume: 277.25
Hydrophobic surface: 347.284	Hydrophilic surface: 155.367

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

MMs02546458
OAKWOOD-ZINC02572720