MMsINC Database Search


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MMsINC code: MMs02125039

Type: Neutral
Formula: C₂₃H₂₄O₄

SMILES:

O(C(=O)C1CCCCC1)c1ccc(cc1)\C=C\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C23H24O4/c1-26-20-14-10-18(11-15-20)22(24)16-9-17-7-12-21(13-8-17)27-23(25)19-5-3-2-4-6-19/h7-16,19H,2-6H2,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.697 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -6.21457	SlogP: 5.077	Reactive groups: 1

Topological Properties
Globularity: 0.0201212	Sterimol/B1: 1.98659	Sterimol/B2: 3.30681	Sterimol/B3: 3.74301
Sterimol/B4: 7.54128	Sterimol/L: 21.9704

Surface and Volume Properties
Accessible surface: 673.077	Positive charged surface: 431.298	Negative charged surface: 241.779	Volume: 363.75
Hydrophobic surface: 597.912	Hydrophilic surface: 75.165

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.