MMsINC Database Search


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MMsINC code: MMs02240975

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O=C1NC(=O)c2c(cccc2)C1(C)C

InChI:

InChI=1/C11H11NO2/c1-11(2)8-6-4-3-5-7(8)9(13)12-10(11)14/h3-6H,1-2H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6135 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.50573	SlogP: 1.2342	Reactive groups: 0

Topological Properties
Globularity: 0.174172	Sterimol/B1: 2.38327	Sterimol/B2: 2.87665	Sterimol/B3: 4.85494
Sterimol/B4: 6.0159	Sterimol/L: 10.464

Surface and Volume Properties
Accessible surface: 360.267	Positive charged surface: 201.499	Negative charged surface: 158.768	Volume: 180.25
Hydrophobic surface: 222.649	Hydrophilic surface: 137.618

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.