MMsINC Database Search


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MMsINC code: MMs02519911

Type: Neutral
Formula: C₂₄H₂₄O₃

SMILES:

O1C(CCc2ccccc2)C(OC12C=CC(=O)C=C2)CCc1ccccc1

InChI:

InChI=1/C24H24O3/c25-21-15-17-24(18-16-21)26-22(13-11-19-7-3-1-4-8-19)23(27-24)14-12-20-9-5-2-6-10-20/h1-10,15-18,22-23H,11-14H2/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0069 kcal/mol

Physical Properties
Molecular Weight: 360.453 g/mol	logS: -5.63473	SlogP: 4.42734	Reactive groups: 1

Topological Properties
Globularity: 0.0548185	Sterimol/B1: 2.99565	Sterimol/B2: 3.25708	Sterimol/B3: 3.96672
Sterimol/B4: 10.2273	Sterimol/L: 17.4519

Surface and Volume Properties
Accessible surface: 653.646	Positive charged surface: 370.277	Negative charged surface: 283.369	Volume: 368.125
Hydrophobic surface: 572.06	Hydrophilic surface: 81.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.