MMsINC Database Search


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MMsINC code: MMs00597192

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O1C(=C\C(=C/N(C)C)\C1=O)c1ccccc1

InChI:

InChI=1/C13H13NO2/c1-14(2)9-11-8-12(16-13(11)15)10-6-4-3-5-7-10/h3-9H,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.724 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.98708	SlogP: 2.0298	Reactive groups: 0

Topological Properties
Globularity: 0.0124578	Sterimol/B1: 2.17403	Sterimol/B2: 2.65222	Sterimol/B3: 2.82254
Sterimol/B4: 6.74502	Sterimol/L: 13.8371

Surface and Volume Properties
Accessible surface: 438.249	Positive charged surface: 285.093	Negative charged surface: 153.156	Volume: 214.375
Hydrophobic surface: 373.113	Hydrophilic surface: 65.136

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.