MMsINC Database Search


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MMsINC code: MMs02479176

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(Cc1ccccc1)C(=O)N\C=C\C=C

InChI:

InChI=1/C12H13NO2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h2-9H,1,10H2,(H,13,14)/b9-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5327 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.69008	SlogP: 2.8789	Reactive groups: 0

Topological Properties
Globularity: 0.0521482	Sterimol/B1: 2.55193	Sterimol/B2: 3.61673	Sterimol/B3: 3.6327
Sterimol/B4: 4.42352	Sterimol/L: 16.7977

Surface and Volume Properties
Accessible surface: 460.484	Positive charged surface: 251.82	Negative charged surface: 208.664	Volume: 211.5
Hydrophobic surface: 349.257	Hydrophilic surface: 111.227

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.