MMsINC Database Search


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MMsINC code: MMs00778332

Type: Neutral
Formula: C₂₃H₃₀O₄

SMILES:

O(CCCOc1ccc(cc1OC)C=O)c1c(cccc1C(C)C)C(C)C

InChI:

InChI=1/C23H30O4/c1-16(2)19-8-6-9-20(17(3)4)23(19)27-13-7-12-26-21-11-10-18(15-24)14-22(21)25-5/h6,8-11,14-17H,7,12-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.313 kcal/mol

Physical Properties
Molecular Weight: 370.489 g/mol	logS: -5.92006	SlogP: 5.6024	Reactive groups: 1

Topological Properties
Globularity: 0.107385	Sterimol/B1: 2.43427	Sterimol/B2: 4.03395	Sterimol/B3: 6.32217
Sterimol/B4: 9.04673	Sterimol/L: 18.2871

Surface and Volume Properties
Accessible surface: 698.142	Positive charged surface: 485.499	Negative charged surface: 212.643	Volume: 389.125
Hydrophobic surface: 539.788	Hydrophilic surface: 158.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.