MMsINC Database Search


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MMsINC code: MMs00048776

Type: Neutral
Formula: C₈H₉NO

SMILES:

O=C(N)Cc1ccccc1

InChI:

InChI=1/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2713 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.69847	SlogP: 0.71437	Reactive groups: 0

Topological Properties
Globularity: 0.0929617	Sterimol/B1: 3.06459	Sterimol/B2: 3.09604	Sterimol/B3: 3.61748
Sterimol/B4: 3.61784	Sterimol/L: 10.7991

Surface and Volume Properties
Accessible surface: 325.979	Positive charged surface: 201.665	Negative charged surface: 124.314	Volume: 138
Hydrophobic surface: 221.756	Hydrophilic surface: 104.223

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.