MMsINC Database Search


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MMsINC code: MMs03089160

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(\C=C\c1n(ccc1)C)c1ccccc1

InChI:

InChI=1/C14H13NO/c1-15-11-5-8-13(15)9-10-14(16)12-6-3-2-4-7-12/h2-11H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3867 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -2.45366	SlogP: 3.2804	Reactive groups: 1

Topological Properties
Globularity: 0.00526536	Sterimol/B1: 2.10309	Sterimol/B2: 2.40077	Sterimol/B3: 2.4787
Sterimol/B4: 6.09099	Sterimol/L: 14.5663

Surface and Volume Properties
Accessible surface: 447.086	Positive charged surface: 244.678	Negative charged surface: 202.407	Volume: 220
Hydrophobic surface: 391.023	Hydrophilic surface: 56.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.