MMsINC Database Search


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MMsINC code: MMs01794303

Type: Neutral
Formula: C₂₁H₂₄O₃

SMILES:

O1c2c(CCC13CCCCC3)cc1C3=C(CCCC3)C(Oc1c2)=O

InChI:

InChI=1/C21H24O3/c22-20-16-7-3-2-6-15(16)17-12-14-8-11-21(9-4-1-5-10-21)24-18(14)13-19(17)23-20/h12-13H,1-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3256 kcal/mol

Physical Properties
Molecular Weight: 324.42 g/mol	logS: -5.95391	SlogP: 4.96107	Reactive groups: 0

Topological Properties
Globularity: 0.0647857	Sterimol/B1: 3.36359	Sterimol/B2: 3.45115	Sterimol/B3: 4.32971
Sterimol/B4: 6.10611	Sterimol/L: 16.0863

Surface and Volume Properties
Accessible surface: 548.349	Positive charged surface: 398.654	Negative charged surface: 149.695	Volume: 316.5
Hydrophobic surface: 488.571	Hydrophilic surface: 59.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.