MMsINC Database Search


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MMsINC code: MMs02280924

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O=C(Nc1ccc(cc1)C)C=C

InChI:

InChI=1/C10H11NO/c1-3-10(12)11-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9452 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -2.55712	SlogP: 2.11952	Reactive groups: 0

Topological Properties
Globularity: 0.020447	Sterimol/B1: 2.51429	Sterimol/B2: 2.58251	Sterimol/B3: 3.13059
Sterimol/B4: 4.49533	Sterimol/L: 13.408

Surface and Volume Properties
Accessible surface: 380.522	Positive charged surface: 214.192	Negative charged surface: 166.33	Volume: 169.5
Hydrophobic surface: 296.193	Hydrophilic surface: 84.329

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.