MMsINC Database Search


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MMsINC code: MMs01677914

Type: Neutral
Formula: C₁₈H₁₃NO₃

SMILES:

O1CC(=Cc2c1cccc2)C(OCc1ccc(cc1)C#N)=O

InChI:

InChI=1/C18H13NO3/c19-10-13-5-7-14(8-6-13)11-22-18(20)16-9-15-3-1-2-4-17(15)21-12-16/h1-9H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2341 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -4.60007	SlogP: 3.34388	Reactive groups: 0

Topological Properties
Globularity: 0.0424434	Sterimol/B1: 3.51139	Sterimol/B2: 3.8665	Sterimol/B3: 4.22219
Sterimol/B4: 4.48525	Sterimol/L: 18.3741

Surface and Volume Properties
Accessible surface: 555.136	Positive charged surface: 308.754	Negative charged surface: 246.382	Volume: 278.875
Hydrophobic surface: 408.619	Hydrophilic surface: 146.517

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.