MMsINC Database Search


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MMsINC code: MMs02240241

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)\C=C/C(OCC)=O

InChI:

InChI=1/C15H15NO3/c1-3-19-15(18)8-9-16-13-7-5-4-6-12(13)11(2)10-14(16)17/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)=98.2286 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.44755	SlogP: 2.5133	Reactive groups: 0

Topological Properties
Globularity: 0.111051	Sterimol/B1: 2.3829	Sterimol/B2: 4.61917	Sterimol/B3: 4.73066
Sterimol/B4: 5.21358	Sterimol/L: 13.7473

Surface and Volume Properties
Accessible surface: 486.412	Positive charged surface: 299.34	Negative charged surface: 187.072	Volume: 249.125
Hydrophobic surface: 415.713	Hydrophilic surface: 70.699

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.