MMsINC Database Search


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MMsINC code: MMs02210101

Type: Neutral
Formula: C₂₃H₂₆O₃

SMILES:

O(CCC)c1ccc(cc1)\C=C\C(=O)\C=C/c1ccc(OCCC)cc1

InChI:

InChI=1/C23H26O3/c1-3-17-25-22-13-7-19(8-14-22)5-11-21(24)12-6-20-9-15-23(16-10-20)26-18-4-2/h5-16H,3-4,17-18H2,1-2H3/b11-5-,12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.061 kcal/mol

Physical Properties
Molecular Weight: 350.458 g/mol	logS: -5.62805	SlogP: 5.5599	Reactive groups: 1

Topological Properties
Globularity: 0.0185958	Sterimol/B1: 2.51693	Sterimol/B2: 3.86142	Sterimol/B3: 5.42969
Sterimol/B4: 6.49535	Sterimol/L: 21.9991

Surface and Volume Properties
Accessible surface: 706.002	Positive charged surface: 452.793	Negative charged surface: 253.209	Volume: 370.625
Hydrophobic surface: 631.127	Hydrophilic surface: 74.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.