MMsINC Database Search


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MMsINC code: MMs00265123

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O1N=C(\C(=C\c2ccc(OCCCC)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C20H19NO3/c1-2-3-13-23-17-11-9-15(10-12-17)14-18-19(21-24-20(18)22)16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.824 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -6.15159	SlogP: 4.21	Reactive groups: 0

Topological Properties
Globularity: 0.0250123	Sterimol/B1: 2.73895	Sterimol/B2: 3.77436	Sterimol/B3: 4.2525
Sterimol/B4: 4.72617	Sterimol/L: 20.2309

Surface and Volume Properties
Accessible surface: 594.317	Positive charged surface: 354.174	Negative charged surface: 240.143	Volume: 318.125
Hydrophobic surface: 497.164	Hydrophilic surface: 97.153

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.