MMsINC Database Search


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MMsINC code: MMs03808334

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

Oc1cc(ccc1O)\C=C\C(=O)NCCc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H21NO3/c25-21-12-8-18(16-22(21)26)9-13-23(27)24-15-14-17-6-10-20(11-7-17)19-4-2-1-3-5-19/h1-13,16,25-26H,14-15H2,(H,24,27)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9712 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.56868	SlogP: 4.13687	Reactive groups: 0

Topological Properties
Globularity: 0.0284906	Sterimol/B1: 3.06528	Sterimol/B2: 3.59019	Sterimol/B3: 3.80453
Sterimol/B4: 4.65462	Sterimol/L: 23.5304

Surface and Volume Properties
Accessible surface: 677.813	Positive charged surface: 367.867	Negative charged surface: 298.875	Volume: 357.25
Hydrophobic surface: 528.839	Hydrophilic surface: 148.974

Pharmacophoric Properties
Hydrogen bond donors: 3	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.