MMsINC Database Search


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MMsINC code: MMs02379122

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O1C(CNC1=O)(C)c1ccccc1

InChI:

InChI=1/C10H11NO2/c1-10(7-11-9(12)13-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9646 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -2.08388	SlogP: 1.9531	Reactive groups: 0

Topological Properties
Globularity: 0.255779	Sterimol/B1: 1.969	Sterimol/B2: 3.4555	Sterimol/B3: 3.91483
Sterimol/B4: 5.49812	Sterimol/L: 10.619

Surface and Volume Properties
Accessible surface: 366.09	Positive charged surface: 217.069	Negative charged surface: 149.021	Volume: 170.875
Hydrophobic surface: 249.737	Hydrophilic surface: 116.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.