MMsINC Database Search


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MMsINC code: MMs00003818

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(Nc1ccc(cc1)C)C

InChI:

InChI=1/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9937 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -2.06825	SlogP: 1.95342	Reactive groups: 0

Topological Properties
Globularity: 0.0261209	Sterimol/B1: 2.48498	Sterimol/B2: 2.52679	Sterimol/B3: 3.32417
Sterimol/B4: 4.22606	Sterimol/L: 11.9185

Surface and Volume Properties
Accessible surface: 361.502	Positive charged surface: 218.165	Negative charged surface: 143.337	Volume: 156.375
Hydrophobic surface: 308.777	Hydrophilic surface: 52.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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.