MMsINC Database Search


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MMsINC code: MMs03406128

Type: Neutral
Formula: C₂₁H₂₈O₃

SMILES:

O(C(=O)C)c1c2c(cc(cc2)CCCC)c(OC)c(CC)c1CC

InChI:

InChI=1/C21H28O3/c1-6-9-10-15-11-12-18-19(13-15)20(23-5)16(7-2)17(8-3)21(18)24-14(4)22/h11-13H,6-10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7696 kcal/mol

Physical Properties
Molecular Weight: 328.452 g/mol	logS: -7.03762	SlogP: 5.24101	Reactive groups: 0

Topological Properties
Globularity: 0.0846722	Sterimol/B1: 2.90095	Sterimol/B2: 4.82613	Sterimol/B3: 5.81067
Sterimol/B4: 6.47854	Sterimol/L: 16.1246

Surface and Volume Properties
Accessible surface: 620.234	Positive charged surface: 418.873	Negative charged surface: 191.371	Volume: 349.875
Hydrophobic surface: 520.403	Hydrophilic surface: 99.831

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.