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MMsINC code: MMs01215077

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

OC(=O)CC(c1ccc(cc1)C(C)(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H23NO2/c1-21(2,3)15-10-8-14(9-11-15)17(12-20(23)24)18-13-22-19-7-5-4-6-16(18)19/h4-11,13,17,22H,12H2,1-3H3,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3801 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.24961	SlogP: 5.072	Reactive groups: 0

Topological Properties
Globularity: 0.15454	Sterimol/B1: 3.41349	Sterimol/B2: 4.53756	Sterimol/B3: 4.85649
Sterimol/B4: 6.58913	Sterimol/L: 15.5209

Surface and Volume Properties
Accessible surface: 582.932	Positive charged surface: 354.148	Negative charged surface: 224.554	Volume: 329.375
Hydrophobic surface: 405.576	Hydrophilic surface: 177.356

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01215078
COMGENEX-ZINC06836467