MMsINC Database Search


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MMsINC code: MMs00539596

Type: Neutral
Formula: C₂₆H₂₂O₃

SMILES:

O1C(=C\C(=C/c2ccc(OCc3ccccc3)cc2)\C1=O)c1cc(ccc1C)C

InChI:

InChI=1/C26H22O3/c1-18-8-9-19(2)24(14-18)25-16-22(26(27)29-25)15-20-10-12-23(13-11-20)28-17-21-6-4-3-5-7-21/h3-16H,17H2,1-2H3/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.478 kcal/mol

Physical Properties
Molecular Weight: 382.459 g/mol	logS: -7.85646	SlogP: 6.13014	Reactive groups: 0

Topological Properties
Globularity: 0.0270705	Sterimol/B1: 3.1749	Sterimol/B2: 3.90348	Sterimol/B3: 4.3687
Sterimol/B4: 6.05704	Sterimol/L: 22.6037

Surface and Volume Properties
Accessible surface: 702.787	Positive charged surface: 402.166	Negative charged surface: 300.621	Volume: 386.5
Hydrophobic surface: 652.413	Hydrophilic surface: 50.374

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.