MMsINC Database Search


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MMsINC code: MMs03383544

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(CC)C(=O)\C=C/c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C14H15NO2/c1-3-17-14(16)9-8-11-10-15(2)13-7-5-4-6-12(11)13/h4-10H,3H2,1-2H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4723 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.78355	SlogP: 3.1138	Reactive groups: 0

Topological Properties
Globularity: 0.0828875	Sterimol/B1: 2.48571	Sterimol/B2: 3.99854	Sterimol/B3: 4.50605
Sterimol/B4: 4.56735	Sterimol/L: 14.2368

Surface and Volume Properties
Accessible surface: 476.791	Positive charged surface: 313.879	Negative charged surface: 157.987	Volume: 232.5
Hydrophobic surface: 418.467	Hydrophilic surface: 58.324

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.