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MMsINC code: MMs00499526

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

o1cccc1C(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H21NO4/c1-18(2,3)13-8-6-12(7-9-13)14(11-16(20)21)19-17(22)15-5-4-10-23-15/h4-10,14H,11H2,1-3H3,(H,19,22)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2959 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.94782	SlogP: 3.6184	Reactive groups: 0

Topological Properties
Globularity: 0.0806605	Sterimol/B1: 2.28279	Sterimol/B2: 3.50613	Sterimol/B3: 4.89167
Sterimol/B4: 8.05555	Sterimol/L: 16.4275

Surface and Volume Properties
Accessible surface: 576.394	Positive charged surface: 335.19	Negative charged surface: 241.204	Volume: 308.75
Hydrophobic surface: 397.448	Hydrophilic surface: 178.946

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

MMs00499527
CHEMBLOCK-ZINC00111577