MMsINC Database Search


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MMsINC code: MMs03715184

Type: Neutral
Formula: C₂₄H₂₆O₃

SMILES:

O1C(=O)C(C(CC)c2ccccc2)=C(O)C=C1C(Cc1ccccc1)CC

InChI:

InChI=1/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3/t18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.537 kcal/mol

Physical Properties
Molecular Weight: 362.469 g/mol	logS: -6.51671	SlogP: 5.70187	Reactive groups: 0

Topological Properties
Globularity: 0.122149	Sterimol/B1: 2.56172	Sterimol/B2: 3.94209	Sterimol/B3: 4.48972
Sterimol/B4: 9.40017	Sterimol/L: 14.9994

Surface and Volume Properties
Accessible surface: 625.62	Positive charged surface: 388.769	Negative charged surface: 236.85	Volume: 370
Hydrophobic surface: 525.78	Hydrophilic surface: 99.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.