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MMsINC code: MMs00883273

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

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

InChI:

InChI=1/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4869 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.84964	SlogP: 2.6785	Reactive groups: 0

Topological Properties
Globularity: 0.0657619	Sterimol/B1: 2.5541	Sterimol/B2: 3.43769	Sterimol/B3: 3.60772
Sterimol/B4: 5.83142	Sterimol/L: 16.7236

Surface and Volume Properties
Accessible surface: 518.269	Positive charged surface: 324.913	Negative charged surface: 193.355	Volume: 260.25
Hydrophobic surface: 354.053	Hydrophilic surface: 164.216

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00883274
CHEMDIV-ZINC02566790