MMsINC Database Search


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MMsINC code: MMs01789702

Type: Neutral
Formula: C₂₁H₂₈O₄

SMILES:

O1c2c(ccc(OC(C(=O)C)C)c2C)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C21H28O4/c1-6-7-8-9-10-18-13(2)17-11-12-19(24-16(5)15(4)22)14(3)20(17)25-21(18)23/h11-12,16H,6-10H2,1-5H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.063 kcal/mol

Physical Properties
Molecular Weight: 344.451 g/mol	logS: -6.57122	SlogP: 5.01422	Reactive groups: 0

Topological Properties
Globularity: 0.0466555	Sterimol/B1: 2.45081	Sterimol/B2: 3.46112	Sterimol/B3: 5.43571
Sterimol/B4: 5.44913	Sterimol/L: 21.4329

Surface and Volume Properties
Accessible surface: 659.646	Positive charged surface: 436.022	Negative charged surface: 223.624	Volume: 355.5
Hydrophobic surface: 531.725	Hydrophilic surface: 127.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.