MMsINC Database Search


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MMsINC code: MMs00005145

Type: Neutral
Formula: C₇H₉NO

SMILES:

O(N)Cc1ccccc1

InChI:

InChI=1/C7H9NO/c8-9-6-7-4-2-1-3-5-7/h1-5H,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7915 kcal/mol

Physical Properties
Molecular Weight: 123.155 g/mol	logS: -1.587	SlogP: 1.3433	Reactive groups: 0

Topological Properties
Globularity: 0.0601347	Sterimol/B1: 2.43461	Sterimol/B2: 2.88791	Sterimol/B3: 3.61008
Sterimol/B4: 3.71526	Sterimol/L: 10.9245

Surface and Volume Properties
Accessible surface: 319.649	Positive charged surface: 193.56	Negative charged surface: 126.088	Volume: 129.5
Hydrophobic surface: 236.843	Hydrophilic surface: 82.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.