MMsINC Database Search


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MMsINC code: MMs00257138

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OCC#N)c2C

InChI:

InChI=1/C15H13NO3/c1-9-13(18-8-7-16)6-5-11-10-3-2-4-12(10)15(17)19-14(9)11/h5-6H,2-4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1911 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -4.11975	SlogP: 2.7539	Reactive groups: 0

Topological Properties
Globularity: 0.0241684	Sterimol/B1: 2.30685	Sterimol/B2: 2.65064	Sterimol/B3: 2.83016
Sterimol/B4: 6.35748	Sterimol/L: 15.389

Surface and Volume Properties
Accessible surface: 475.25	Positive charged surface: 301.942	Negative charged surface: 173.308	Volume: 239.875
Hydrophobic surface: 323.297	Hydrophilic surface: 151.953

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.