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MMsINC code: MMs02546453

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(CCc1ccccc1)CC(O)=O

InChI:

InChI=1/C16H23NO4/c1-16(2,3)21-15(20)17-13(11-14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3595 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -2.73046	SlogP: 2.98717	Reactive groups: 0

Topological Properties
Globularity: 0.0995015	Sterimol/B1: 2.12293	Sterimol/B2: 2.6458	Sterimol/B3: 4.44751
Sterimol/B4: 9.15947	Sterimol/L: 14.7543

Surface and Volume Properties
Accessible surface: 559.181	Positive charged surface: 363.881	Negative charged surface: 195.299	Volume: 295.375
Hydrophobic surface: 395.901	Hydrophilic surface: 163.28

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

MMs02546454
OAKWOOD-ZINC02572717