MMsINC Database Search


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MMsINC code: MMs02091652

Type: Neutral
Formula: C₂₄H₂₀O₄

SMILES:

O1c2c(ccc(OCC)c2)C(=C(c2ccc(OC)cc2)C1=O)c1ccccc1

InChI:

InChI=1/C24H20O4/c1-3-27-19-13-14-20-21(15-19)28-24(25)23(17-9-11-18(26-2)12-10-17)22(20)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.527 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -6.75395	SlogP: 4.78929	Reactive groups: 0

Topological Properties
Globularity: 0.0543058	Sterimol/B1: 3.11012	Sterimol/B2: 4.10277	Sterimol/B3: 5.20393
Sterimol/B4: 6.27462	Sterimol/L: 19.5245

Surface and Volume Properties
Accessible surface: 631.172	Positive charged surface: 417.453	Negative charged surface: 213.719	Volume: 361
Hydrophobic surface: 535.044	Hydrophilic surface: 96.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.