MMsINC Database Search


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MMsINC code: MMs02565555

Type: Neutral
Formula: C₂₅H₂₂O₃

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCc2ccc(cc2)C)=C1c1ccc(cc1)C

InChI:

InChI=1/C25H22O3/c1-16-4-9-19(10-5-16)15-27-25-23(26)21-13-8-18(3)14-22(21)28-24(25)20-11-6-17(2)7-12-20/h4-14H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.797 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -7.82456	SlogP: 6.03896	Reactive groups: 1

Topological Properties
Globularity: 0.032119	Sterimol/B1: 3.14723	Sterimol/B2: 3.25456	Sterimol/B3: 3.26536
Sterimol/B4: 9.42984	Sterimol/L: 18.117

Surface and Volume Properties
Accessible surface: 649.069	Positive charged surface: 395.124	Negative charged surface: 253.945	Volume: 374.5
Hydrophobic surface: 608.428	Hydrophilic surface: 40.641

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.