MMsINC Database Search


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MMsINC code: MMs02443321

Type: Neutral
Formula: C₈H₉NO

SMILES:

O(C(=N)C)c1ccccc1

InChI:

InChI=1/C8H9NO/c1-7(9)10-8-5-3-2-4-6-8/h2-6,9H,1H3/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9938 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.93916	SlogP: 2.06257	Reactive groups: 1

Topological Properties
Globularity: 0.0359841	Sterimol/B1: 1.62052	Sterimol/B2: 2.57111	Sterimol/B3: 3.72639
Sterimol/B4: 5.13629	Sterimol/L: 10.9663

Surface and Volume Properties
Accessible surface: 328.758	Positive charged surface: 185.182	Negative charged surface: 143.575	Volume: 139.875
Hydrophobic surface: 279.28	Hydrophilic surface: 49.478

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.