MMsINC Database Search


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MMsINC code: MMs00006100

Type: Neutral
Formula: C₈H₇NO

SMILES:

o1c2c(nc1)cc(cc2)C

InChI:

InChI=1/C8H7NO/c1-6-2-3-8-7(4-6)9-5-10-8/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3744 kcal/mol

Physical Properties
Molecular Weight: 133.15 g/mol	logS: -2.48881	SlogP: 2.13622	Reactive groups: 0

Topological Properties
Globularity: 0.0183976	Sterimol/B1: 2.1024	Sterimol/B2: 2.51213	Sterimol/B3: 3.08938
Sterimol/B4: 4.67484	Sterimol/L: 10.5388

Surface and Volume Properties
Accessible surface: 309.771	Positive charged surface: 194.919	Negative charged surface: 114.852	Volume: 132.125
Hydrophobic surface: 227.522	Hydrophilic surface: 82.249

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.