MMsINC Database Search


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MMsINC code: MMs02492543

Type: Neutral
Formula: C₂₁H₂₈O₄

SMILES:

O1c2cc(ccc2OC1)CCC(OC(=O)C1C(C)(C)C1C=C(C)C)C

InChI:

InChI=1/C21H28O4/c1-13(2)10-16-19(21(16,4)5)20(22)25-14(3)6-7-15-8-9-17-18(11-15)24-12-23-17/h8-11,14,16,19H,6-7,12H2,1-5H3/t14-,16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8791 kcal/mol

Physical Properties
Molecular Weight: 344.451 g/mol	logS: -4.9901	SlogP: 4.51797	Reactive groups: 0

Topological Properties
Globularity: 0.0858588	Sterimol/B1: 2.12878	Sterimol/B2: 3.09407	Sterimol/B3: 4.51174
Sterimol/B4: 9.77415	Sterimol/L: 17.4869

Surface and Volume Properties
Accessible surface: 619.671	Positive charged surface: 424.002	Negative charged surface: 195.668	Volume: 356.75
Hydrophobic surface: 518.36	Hydrophilic surface: 101.311

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.