MMsINC Database Search


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MMsINC code: MMs00550849

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O=C1C2C3C(C(C1)c1c2cccc1)C(=O)N(C(C)(C)C)C3=O

InChI:

InChI=1/C18H19NO3/c1-18(2,3)19-16(21)14-11-8-12(20)13(15(14)17(19)22)10-7-5-4-6-9(10)11/h4-7,11,13-15H,8H2,1-3H3/t11-,13-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.204 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -2.81233	SlogP: 2.2399	Reactive groups: 0

Topological Properties
Globularity: 0.217583	Sterimol/B1: 2.86915	Sterimol/B2: 3.17652	Sterimol/B3: 5.23867
Sterimol/B4: 6.10261	Sterimol/L: 12.6178

Surface and Volume Properties
Accessible surface: 501.308	Positive charged surface: 291.812	Negative charged surface: 209.497	Volume: 279.5
Hydrophobic surface: 357.943	Hydrophilic surface: 143.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.