MMsINC Database Search


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MMsINC code: MMs03217605

Type: Neutral
Formula: C₉H₉NO

SMILES:

OC1CC=Cc2c1nccc2

InChI:

InChI=1/C9H9NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-4,6,8,11H,5H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1845 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -0.56082	SlogP: 1.6274	Reactive groups: 0

Topological Properties
Globularity: 0.0585604	Sterimol/B1: 2.85967	Sterimol/B2: 2.98293	Sterimol/B3: 3.94869
Sterimol/B4: 4.6461	Sterimol/L: 9.9667

Surface and Volume Properties
Accessible surface: 326.132	Positive charged surface: 223.013	Negative charged surface: 103.12	Volume: 146.25
Hydrophobic surface: 256.7	Hydrophilic surface: 69.432

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.