MMsINC Database Search


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MMsINC code: MMs00491056

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC(C#CC(O)(C)C)c1cccnc1

InChI:

InChI=1/C11H13NO2/c1-11(2,14)6-5-10(13)9-4-3-7-12-8-9/h3-4,7-8,10,13-14H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3075 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.27788	SlogP: 0.984808	Reactive groups: 0

Topological Properties
Globularity: 0.132594	Sterimol/B1: 3.28225	Sterimol/B2: 3.88511	Sterimol/B3: 3.91137
Sterimol/B4: 4.22284	Sterimol/L: 12.6457

Surface and Volume Properties
Accessible surface: 424.794	Positive charged surface: 283.018	Negative charged surface: 141.777	Volume: 197.75
Hydrophobic surface: 272.529	Hydrophilic surface: 152.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.