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MMsINC code: MMs00583202

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

OC(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C20H23NO3/c1-20(2,3)16-11-9-15(10-12-16)18(22)21-17(19(23)24)13-14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3,(H,21,22)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7598 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.3758	SlogP: 3.40977	Reactive groups: 0

Topological Properties
Globularity: 0.0892059	Sterimol/B1: 2.95234	Sterimol/B2: 4.65232	Sterimol/B3: 4.71149
Sterimol/B4: 7.05611	Sterimol/L: 15.134

Surface and Volume Properties
Accessible surface: 595.556	Positive charged surface: 346.451	Negative charged surface: 249.105	Volume: 330.125
Hydrophobic surface: 428.169	Hydrophilic surface: 167.387

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

MMs00583203
CHEMBRIDGE-ZINC00009688