MMsINC Database Search


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MMsINC code: MMs01671859

Type: Neutral
Formula: C₂₃H₁₈O₄

SMILES:

O(CC(O)=O)c1ccc(cc1)\C=C\C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H18O4/c24-22(15-8-17-6-13-21(14-7-17)27-16-23(25)26)20-11-9-19(10-12-20)18-4-2-1-3-5-18/h1-15H,16H2,(H,25,26)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.075 kcal/mol

Physical Properties
Molecular Weight: 358.393 g/mol	logS: -6.43611	SlogP: 4.7131	Reactive groups: 1

Topological Properties
Globularity: 0.00120034	Sterimol/B1: 2.3746	Sterimol/B2: 2.37551	Sterimol/B3: 3.25478
Sterimol/B4: 7.41309	Sterimol/L: 21.0982

Surface and Volume Properties
Accessible surface: 651.56	Positive charged surface: 312.9	Negative charged surface: 327.589	Volume: 350.5
Hydrophobic surface: 506.322	Hydrophilic surface: 145.238

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01671860
ENAMINE-ZINC06551878