MMsINC Database Search


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MMsINC code: MMs02171879

Type: Neutral
Formula: C₂₅H₂₂O₂

SMILES:

O=C(C\C(=C(\C(=O)c1ccc(cc1)C)/C)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H22O2/c1-18-13-15-22(16-14-18)25(27)19(2)23(20-9-5-3-6-10-20)17-24(26)21-11-7-4-8-12-21/h3-16H,17H2,1-2H3/b23-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.493 kcal/mol

Physical Properties
Molecular Weight: 354.449 g/mol	logS: -6.44514	SlogP: 5.92442	Reactive groups: 1

Topological Properties
Globularity: 0.105076	Sterimol/B1: 3.11463	Sterimol/B2: 4.66077	Sterimol/B3: 4.85112
Sterimol/B4: 9.03627	Sterimol/L: 15.753

Surface and Volume Properties
Accessible surface: 641.896	Positive charged surface: 348.737	Negative charged surface: 293.159	Volume: 369.375
Hydrophobic surface: 608.596	Hydrophilic surface: 33.3

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.