MMsINC Database Search


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MMsINC code: MMs03224516

Type: Neutral
Formula: C₂₅H₂₄O₂

SMILES:

O(Cc1ccccc1)c1ccccc1C(=O)\C=C\c1c(cc(cc1C)C)C

InChI:

InChI=1/C25H24O2/c1-18-15-19(2)22(20(3)16-18)13-14-24(26)23-11-7-8-12-25(23)27-17-21-9-5-4-6-10-21/h4-16H,17H2,1-3H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.328 kcal/mol

Physical Properties
Molecular Weight: 356.465 g/mol	logS: -7.20355	SlogP: 6.35336	Reactive groups: 1

Topological Properties
Globularity: 0.0636548	Sterimol/B1: 4.03326	Sterimol/B2: 4.08199	Sterimol/B3: 4.93253
Sterimol/B4: 7.20352	Sterimol/L: 17.8706

Surface and Volume Properties
Accessible surface: 680.776	Positive charged surface: 393.986	Negative charged surface: 286.79	Volume: 373.625
Hydrophobic surface: 649.357	Hydrophilic surface: 31.419

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.