MMsINC Database Search


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MMsINC code: MMs02304584

Type: Neutral
Formula: C₈H₉NO

SMILES:

[O-][n+]1cc(ccc1C)C=C

InChI:

InChI=1/C8H9NO/c1-3-8-5-4-7(2)9(10)6-8/h3-6H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9919 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.55666	SlogP: 1.27142	Reactive groups: 0

Topological Properties
Globularity: 0.0140304	Sterimol/B1: 2.1	Sterimol/B2: 2.51223	Sterimol/B3: 3.92565
Sterimol/B4: 4.21004	Sterimol/L: 10.9794

Surface and Volume Properties
Accessible surface: 328.261	Positive charged surface: 154.956	Negative charged surface: 173.305	Volume: 142.875
Hydrophobic surface: 255.03	Hydrophilic surface: 73.231

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.