MMsINC Database Search


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MMsINC code: MMs01900827

Type: Neutral
Formula: C₂₅H₂₂O₂

SMILES:

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

InChI:

InChI=1/C25H22O2/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/h3-17,19,23H,1H2,2H3/t19-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.382 kcal/mol

Physical Properties
Molecular Weight: 354.449 g/mol	logS: -6.08248	SlogP: 5.7283	Reactive groups: 1

Topological Properties
Globularity: 0.194134	Sterimol/B1: 3.04179	Sterimol/B2: 3.58541	Sterimol/B3: 5.60973
Sterimol/B4: 8.31661	Sterimol/L: 14.9461

Surface and Volume Properties
Accessible surface: 599.339	Positive charged surface: 338.189	Negative charged surface: 261.15	Volume: 368
Hydrophobic surface: 528.787	Hydrophilic surface: 70.552

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.