MMsINC Database Search


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MMsINC code: MMs03223113

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C(N1CC=Cc2c1cccc2)C

InChI:

InChI=1/C11H11NO/c1-9(13)12-8-4-6-10-5-2-3-7-11(10)12/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9422 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.11656	SlogP: 2.0663	Reactive groups: 0

Topological Properties
Globularity: 0.0533668	Sterimol/B1: 2.20937	Sterimol/B2: 3.15629	Sterimol/B3: 3.52669
Sterimol/B4: 5.63321	Sterimol/L: 10.9877

Surface and Volume Properties
Accessible surface: 365.059	Positive charged surface: 220.461	Negative charged surface: 144.599	Volume: 175
Hydrophobic surface: 310.453	Hydrophilic surface: 54.606

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.