MMsINC Database Search


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MMsINC code: MMs01650914

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O(CC)c1cc(ccc1O)\C=C\C(=O)c1ccc(cc1)C#N

InChI:

InChI=1/C18H15NO3/c1-2-22-18-11-13(6-10-17(18)21)5-9-16(20)15-7-3-14(12-19)4-8-15/h3-11,21H,2H2,1H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5085 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.33008	SlogP: 3.55868	Reactive groups: 1

Topological Properties
Globularity: 0.0049426	Sterimol/B1: 2.38814	Sterimol/B2: 2.38871	Sterimol/B3: 2.80133
Sterimol/B4: 6.48485	Sterimol/L: 19.1909

Surface and Volume Properties
Accessible surface: 569.096	Positive charged surface: 313.299	Negative charged surface: 255.797	Volume: 286.375
Hydrophobic surface: 376.823	Hydrophilic surface: 192.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.