MMsINC Database Search


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MMsINC code: MMs02451306

Type: Neutral
Formula: C₂₄H₂₂O

SMILES:

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

InChI:

InChI=1/C24H22O/c1-18(2)20-11-8-19(9-12-20)10-17-24(25)23-15-13-22(14-16-23)21-6-4-3-5-7-21/h3-18H,1-2H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.748 kcal/mol

Physical Properties
Molecular Weight: 326.439 g/mol	logS: -7.89425	SlogP: 6.3731	Reactive groups: 1

Topological Properties
Globularity: 0.0215339	Sterimol/B1: 2.44413	Sterimol/B2: 3.85136	Sterimol/B3: 4.02069
Sterimol/B4: 6.03362	Sterimol/L: 19.9697

Surface and Volume Properties
Accessible surface: 626.721	Positive charged surface: 344.465	Negative charged surface: 271.441	Volume: 346.375
Hydrophobic surface: 574.283	Hydrophilic surface: 52.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.