MMsINC Database Search


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MMsINC code: MMs02571295

Type: Neutral
Formula: C₂₃H₂₀O₃

SMILES:

O(c1cc(ccc1)COC(=O)\C=C\c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C23H20O3/c1-18-10-12-19(13-11-18)14-15-23(24)25-17-20-6-5-9-22(16-20)26-21-7-3-2-4-8-21/h2-16H,17H2,1H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1175 kcal/mol

Physical Properties
Molecular Weight: 344.41 g/mol	logS: -6.29696	SlogP: 5.81032	Reactive groups: 0

Topological Properties
Globularity: 0.0265225	Sterimol/B1: 2.94966	Sterimol/B2: 3.35799	Sterimol/B3: 4.2662
Sterimol/B4: 6.9328	Sterimol/L: 21.3972

Surface and Volume Properties
Accessible surface: 668.766	Positive charged surface: 368.943	Negative charged surface: 299.823	Volume: 351.375
Hydrophobic surface: 621.358	Hydrophilic surface: 47.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.