MMsINC Database Search


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MMsINC code: MMs03679494

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(\C(=N/C(=O)C)\c1ccccc1)CC

InChI:

InChI=1/C11H13NO2/c1-3-14-11(12-9(2)13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7889 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.58326	SlogP: 2.0162	Reactive groups: 0

Topological Properties
Globularity: 0.122603	Sterimol/B1: 2.33545	Sterimol/B2: 3.07325	Sterimol/B3: 3.38876
Sterimol/B4: 7.2724	Sterimol/L: 12.4029

Surface and Volume Properties
Accessible surface: 426.474	Positive charged surface: 279.867	Negative charged surface: 146.607	Volume: 195.375
Hydrophobic surface: 372.426	Hydrophilic surface: 54.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.