MMsINC Database Search


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MMsINC code: MMs02217401

Type: Neutral
Formula: C₇H₈NO+

SMILES:

O=Cc1cc[n+](cc1)C

InChI:

InChI=1/C7H8NO/c1-8-4-2-7(6-9)3-5-8/h2-6H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9493 kcal/mol

Physical Properties
Molecular Weight: 122.147 g/mol	logS: -0.00247	SlogP: 0.6828	Reactive groups: 1

Topological Properties
Globularity: 0.0194906	Sterimol/B1: 2.10137	Sterimol/B2: 2.51312	Sterimol/B3: 3.60107
Sterimol/B4: 3.66906	Sterimol/L: 10.007

Surface and Volume Properties
Accessible surface: 305.178	Positive charged surface: 238.874	Negative charged surface: 66.3046	Volume: 126.75
Hydrophobic surface: 181.913	Hydrophilic surface: 123.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.