MMsINC Database Search


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MMsINC code: MMs00918092

Type: Neutral
Formula: C₂₃H₃₀O₃

SMILES:

o1cccc1COC(=O)c1ccc(cc1)C1CCC(CC1)CCCCC

InChI:

InChI=1/C23H30O3/c1-2-3-4-6-18-8-10-19(11-9-18)20-12-14-21(15-13-20)23(24)26-17-22-7-5-16-25-22/h5,7,12-16,18-19H,2-4,6,8-11,17H2,1H3/t18-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2575 kcal/mol

Physical Properties
Molecular Weight: 354.49 g/mol	logS: -8.81016	SlogP: 6.7571	Reactive groups: 0

Topological Properties
Globularity: 0.0352918	Sterimol/B1: 2.91974	Sterimol/B2: 3.90013	Sterimol/B3: 4.6601
Sterimol/B4: 6.78586	Sterimol/L: 21.7074

Surface and Volume Properties
Accessible surface: 694.983	Positive charged surface: 463.766	Negative charged surface: 231.217	Volume: 375.625
Hydrophobic surface: 614.346	Hydrophilic surface: 80.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.