MMsINC Database Search


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MMsINC code: MMs01819418

Type: Neutral
Formula: C₂₅H₂₀O₂

SMILES:

O=C(C(C(C(C(=O)c1ccccc1)=C)c1ccccc1)=C)c1ccccc1

InChI:

InChI=1/C25H20O2/c1-18(24(26)21-14-8-4-9-15-21)23(20-12-6-3-7-13-20)19(2)25(27)22-16-10-5-11-17-22/h3-17,23H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.214 kcal/mol

Physical Properties
Molecular Weight: 352.433 g/mol	logS: -6.50461	SlogP: 5.6484	Reactive groups: 1

Topological Properties
Globularity: 0.139364	Sterimol/B1: 2.10574	Sterimol/B2: 2.9229	Sterimol/B3: 6.60687
Sterimol/B4: 7.44563	Sterimol/L: 16.2152

Surface and Volume Properties
Accessible surface: 595.854	Positive charged surface: 313.913	Negative charged surface: 281.942	Volume: 359.5
Hydrophobic surface: 510.562	Hydrophilic surface: 85.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.