MMsINC Database Search


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MMsINC code: MMs02175437

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

o1c2cc(n(c2cc1)C)CO

InChI:

InChI=1/C8H9NO2/c1-9-6(5-10)4-8-7(9)2-3-11-8/h2-4,10H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0692 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.06018	SlogP: 1.8892	Reactive groups: 0

Topological Properties
Globularity: 0.0303997	Sterimol/B1: 2.01709	Sterimol/B2: 2.37948	Sterimol/B3: 2.51272
Sterimol/B4: 6.08384	Sterimol/L: 11.1523

Surface and Volume Properties
Accessible surface: 335.994	Positive charged surface: 222.439	Negative charged surface: 113.555	Volume: 146.375
Hydrophobic surface: 257.272	Hydrophilic surface: 78.722

Pharmacophoric Properties
Hydrogen bond donors: 1	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.