MMsINC Database Search


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MMsINC code: MMs00492639

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

O1C(=C\C(=C/c2c3c(ccc2O)cccc3)\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C22H16O3/c1-14-6-8-16(9-7-14)21-13-17(22(24)25-21)12-19-18-5-3-2-4-15(18)10-11-20(19)23/h2-13,23H,1H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.227 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -7.08019	SlogP: 4.83512	Reactive groups: 0

Topological Properties
Globularity: 0.0444538	Sterimol/B1: 3.13585	Sterimol/B2: 3.67265	Sterimol/B3: 4.73314
Sterimol/B4: 5.26578	Sterimol/L: 18.073

Surface and Volume Properties
Accessible surface: 571.816	Positive charged surface: 323.817	Negative charged surface: 239.53	Volume: 317.375
Hydrophobic surface: 490.775	Hydrophilic surface: 81.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.