MMsINC Database Search


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MMsINC code: MMs01738808

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

OC(\C=C\c1ncccc1)C

InChI:

InChI=1/C9H11NO/c1-8(11)5-6-9-4-2-3-7-10-9/h2-8,11H,1H3/b6-5+/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0657 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -0.88371	SlogP: 1.4756	Reactive groups: 0

Topological Properties
Globularity: 0.0563298	Sterimol/B1: 2.43222	Sterimol/B2: 3.6189	Sterimol/B3: 4.13077
Sterimol/B4: 4.17636	Sterimol/L: 12.2052

Surface and Volume Properties
Accessible surface: 366.924	Positive charged surface: 242.409	Negative charged surface: 124.514	Volume: 159.125
Hydrophobic surface: 273.8	Hydrophilic surface: 93.124

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

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.