MMsINC Database Search


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MMsINC code: MMs02570224

Type: Neutral
Formula: C₂₅H₂₄O₃

SMILES:

O(c1cc(ccc1)COC(=O)\C=C\c1ccc(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C25H24O3/c1-19(2)22-14-11-20(12-15-22)13-16-25(26)27-18-21-7-6-10-24(17-21)28-23-8-4-3-5-9-23/h3-17,19H,18H2,1-2H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7962 kcal/mol

Physical Properties
Molecular Weight: 372.464 g/mol	logS: -7.3274	SlogP: 6.6253	Reactive groups: 0

Topological Properties
Globularity: 0.0295829	Sterimol/B1: 3.05313	Sterimol/B2: 3.84768	Sterimol/B3: 4.8886
Sterimol/B4: 6.81773	Sterimol/L: 21.7882

Surface and Volume Properties
Accessible surface: 720.354	Positive charged surface: 416.421	Negative charged surface: 303.933	Volume: 385.75
Hydrophobic surface: 632.87	Hydrophilic surface: 87.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.