MMsINC Database Search


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MMsINC code: MMs00062034

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

o1cccc1CNC(=O)COc1ccc(cc1C(C)(C)C)C

InChI:

InChI=1/C18H23NO3/c1-13-7-8-16(15(10-13)18(2,3)4)22-12-17(20)19-11-14-6-5-9-21-14/h5-10H,11-12H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4097 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -5.30735	SlogP: 3.84712	Reactive groups: 0

Topological Properties
Globularity: 0.0442197	Sterimol/B1: 2.42812	Sterimol/B2: 3.58434	Sterimol/B3: 3.66384
Sterimol/B4: 7.59129	Sterimol/L: 17.1726

Surface and Volume Properties
Accessible surface: 586.267	Positive charged surface: 359.097	Negative charged surface: 227.17	Volume: 311.375
Hydrophobic surface: 471.988	Hydrophilic surface: 114.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.