MMsINC Database Search


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MMsINC code: MMs00020805

Type: Neutral
Formula: C₈H₉NO

SMILES:

O=CNc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7145 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.95717	SlogP: 1.56332	Reactive groups: 0

Topological Properties
Globularity: 0.0293402	Sterimol/B1: 2.48692	Sterimol/B2: 2.55039	Sterimol/B3: 3.36747
Sterimol/B4: 4.14108	Sterimol/L: 10.9689

Surface and Volume Properties
Accessible surface: 327.75	Positive charged surface: 207.166	Negative charged surface: 120.584	Volume: 139.5
Hydrophobic surface: 244.795	Hydrophilic surface: 82.955

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.