MMsINC Database Search


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MMsINC code: MMs02172947

Type: Neutral
Formula: C₂₆H₂₄O₂

SMILES:

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

InChI:

InChI=1/C26H24O2/c1-19(2)17-20-13-15-22(16-14-20)25(27)18-24(21-9-5-3-6-10-21)26(28)23-11-7-4-8-12-23/h3-16,18-19H,17H2,1-2H3/b24-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.135 kcal/mol

Physical Properties
Molecular Weight: 368.476 g/mol	logS: -8.09193	SlogP: 6.03427	Reactive groups: 1

Topological Properties
Globularity: 0.0871645	Sterimol/B1: 2.98798	Sterimol/B2: 5.22302	Sterimol/B3: 5.68048
Sterimol/B4: 6.75865	Sterimol/L: 16.7094

Surface and Volume Properties
Accessible surface: 679.596	Positive charged surface: 383.111	Negative charged surface: 296.486	Volume: 384.625
Hydrophobic surface: 599.957	Hydrophilic surface: 79.639

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.