MMsINC Database Search


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MMsINC code: MMs02350474

Type: Neutral
Formula: C₉H₉NO

SMILES:

O=C(N)c1ccc(cc1)C=C

InChI:

InChI=1/C9H9NO/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6676 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -2.73369	SlogP: 1.4285	Reactive groups: 0

Topological Properties
Globularity: 6.85544e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10349	Sterimol/B3: 2.50731
Sterimol/B4: 4.76627	Sterimol/L: 11.9056

Surface and Volume Properties
Accessible surface: 336.839	Positive charged surface: 174.873	Negative charged surface: 161.966	Volume: 152.125
Hydrophobic surface: 198.661	Hydrophilic surface: 138.178

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.