MMsINC Database Search


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MMsINC code: MMs03213259

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

OC1CC(Nc2c1cccc2)C

InChI:

InChI=1/C10H13NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-5,7,10-12H,6H2,1H3/t7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7864 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.63018	SlogP: 2.0196	Reactive groups: 0

Topological Properties
Globularity: 0.0837462	Sterimol/B1: 2.91074	Sterimol/B2: 3.08722	Sterimol/B3: 3.43004
Sterimol/B4: 4.82067	Sterimol/L: 11.1688

Surface and Volume Properties
Accessible surface: 360.168	Positive charged surface: 244.096	Negative charged surface: 116.072	Volume: 169.875
Hydrophobic surface: 279.32	Hydrophilic surface: 80.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.