MMsINC Database Search


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MMsINC code: MMs01074776

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5738 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.10344	SlogP: 2.3241	Reactive groups: 0

Topological Properties
Globularity: 0.0146039	Sterimol/B1: 2.21941	Sterimol/B2: 2.38428	Sterimol/B3: 2.513
Sterimol/B4: 6.05611	Sterimol/L: 12.8412

Surface and Volume Properties
Accessible surface: 394.265	Positive charged surface: 262.774	Negative charged surface: 125.931	Volume: 187.25
Hydrophobic surface: 350.721	Hydrophilic surface: 43.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.