MMsINC Database Search


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MMsINC code: MMs00880989

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

Oc1nc(c2c(cc(cc2)C)c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4649 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.74124	SlogP: 2.55724	Reactive groups: 0

Topological Properties
Globularity: 0.0251187	Sterimol/B1: 2.47808	Sterimol/B2: 2.50568	Sterimol/B3: 4.14959
Sterimol/B4: 4.52124	Sterimol/L: 10.6519

Surface and Volume Properties
Accessible surface: 378.172	Positive charged surface: 219.864	Negative charged surface: 147.688	Volume: 175.625
Hydrophobic surface: 299.448	Hydrophilic surface: 78.724

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.