MMsINC Database Search


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MMsINC code: MMs02571538

Type: Neutral
Formula: C₂₅H₂₂O₃

SMILES:

O1c2c(cc(cc2)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)21-14-18(3)8-13-22(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)=106.648 kcal/mol

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

Topological Properties
Globularity: 0.0331349	Sterimol/B1: 2.96649	Sterimol/B2: 3.11667	Sterimol/B3: 3.28545
Sterimol/B4: 9.97449	Sterimol/L: 17.6662

Surface and Volume Properties
Accessible surface: 656.216	Positive charged surface: 396.933	Negative charged surface: 259.283	Volume: 373.625
Hydrophobic surface: 615.911	Hydrophilic surface: 40.305

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.