MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00119864

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

Oc1c2NCCCc2ccc1

InChI:

InChI=1/C9H11NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9564 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.20503	SlogP: 1.75027	Reactive groups: 0

Topological Properties
Globularity: 0.0818673	Sterimol/B1: 2.88671	Sterimol/B2: 2.95876	Sterimol/B3: 3.01923
Sterimol/B4: 5.35931	Sterimol/L: 10.0045

Surface and Volume Properties
Accessible surface: 338.416	Positive charged surface: 242.185	Negative charged surface: 96.2316	Volume: 152.5
Hydrophobic surface: 256.476	Hydrophilic surface: 81.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.