MMsINC Database Search


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MMsINC code: MMs03217607

Type: Neutral
Formula: C₉H₉NO

SMILES:

O1C2C1c1ncccc1CC2

InChI:

InChI=1/C9H9NO/c1-2-6-3-4-7-9(11-7)8(6)10-5-1/h1-2,5,7,9H,3-4H2/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3164 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -0.93034	SlogP: 1.56317	Reactive groups: 1

Topological Properties
Globularity: 0.0875281	Sterimol/B1: 2.94856	Sterimol/B2: 2.9857	Sterimol/B3: 3.45969
Sterimol/B4: 4.16083	Sterimol/L: 9.8486

Surface and Volume Properties
Accessible surface: 325.834	Positive charged surface: 219.718	Negative charged surface: 106.115	Volume: 146.625
Hydrophobic surface: 280.696	Hydrophilic surface: 45.138

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

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.