MMsINC Database Search


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MMsINC code: MMs03131388

Type: Neutral
Formula: C₂₄H₂₂O₃

SMILES:

O1C2C(=CC(CC)=C(OCc3ccccc3)C2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C24H22O3/c1-2-18-13-21-20(19-11-7-4-8-12-19)14-24(25)27-23(21)15-22(18)26-16-17-9-5-3-6-10-17/h3-14,23H,2,15-16H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8617 kcal/mol

Physical Properties
Molecular Weight: 358.437 g/mol	logS: -5.86933	SlogP: 5.4728	Reactive groups: 0

Topological Properties
Globularity: 0.0637595	Sterimol/B1: 2.06414	Sterimol/B2: 2.51099	Sterimol/B3: 5.62179
Sterimol/B4: 8.72593	Sterimol/L: 17.6249

Surface and Volume Properties
Accessible surface: 634.113	Positive charged surface: 366.604	Negative charged surface: 267.509	Volume: 360.25
Hydrophobic surface: 537.92	Hydrophilic surface: 96.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.