MMsINC Database Search


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MMsINC code: MMs02648580

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

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

InChI:

InChI=1/C11H11NO/c1-8(13)11-7-9-5-3-4-6-10(9)12(11)2/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7105 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.03398	SlogP: 2.7401	Reactive groups: 0

Topological Properties
Globularity: 0.0202383	Sterimol/B1: 2.37607	Sterimol/B2: 2.50699	Sterimol/B3: 3.2669
Sterimol/B4: 5.51767	Sterimol/L: 11.9252

Surface and Volume Properties
Accessible surface: 372.443	Positive charged surface: 221.852	Negative charged surface: 144.963	Volume: 177.625
Hydrophobic surface: 332.886	Hydrophilic surface: 39.557

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.