MMsINC Database Search


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MMsINC code: MMs00293133

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1C(=Nc2c(cccc2)C1=O)\C=C\c1ccc(OCC)cc1

InChI:

InChI=1/C18H15NO3/c1-2-21-14-10-7-13(8-11-14)9-12-17-19-16-6-4-3-5-15(16)18(20)22-17/h3-12H,2H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5826 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -5.39857	SlogP: 3.9991	Reactive groups: 0

Topological Properties
Globularity: 0.0050469	Sterimol/B1: 2.40213	Sterimol/B2: 2.43698	Sterimol/B3: 3.47285
Sterimol/B4: 5.39751	Sterimol/L: 19.2331

Surface and Volume Properties
Accessible surface: 562.935	Positive charged surface: 316.551	Negative charged surface: 246.384	Volume: 284.5
Hydrophobic surface: 455.387	Hydrophilic surface: 107.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.