MMsINC Database Search


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MMsINC code: MMs02371601

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O=C1c2c(n(C)c(C)c2C)C(=O)C=C1

InChI:

InChI=1/C11H11NO2/c1-6-7(2)12(3)11-9(14)5-4-8(13)10(6)11/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8187 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.61337	SlogP: 1.93634	Reactive groups: 1

Topological Properties
Globularity: 0.0363369	Sterimol/B1: 2.13125	Sterimol/B2: 2.51187	Sterimol/B3: 2.51987
Sterimol/B4: 7.1188	Sterimol/L: 10.5683

Surface and Volume Properties
Accessible surface: 378.092	Positive charged surface: 224.818	Negative charged surface: 153.274	Volume: 185.25
Hydrophobic surface: 286.894	Hydrophilic surface: 91.198

Pharmacophoric Properties
Hydrogen bond donors: 0	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.