MMsINC Database Search


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MMsINC code: MMs02482761

Type: Neutral
Formula: C₂₀H₂₈O₄

SMILES:

o1c2c(CC3(C(CCC(OC(=O)CC(C)C)C3C)C2=O)C)c(c1)C

InChI:

InChI=1/C20H28O4/c1-11(2)8-17(21)24-16-7-6-15-18(22)19-14(12(3)10-23-19)9-20(15,5)13(16)4/h10-11,13,15-16H,6-9H2,1-5H3/t13-,15+,16+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8951 kcal/mol

Physical Properties
Molecular Weight: 332.44 g/mol	logS: -4.73739	SlogP: 4.33709	Reactive groups: 1

Topological Properties
Globularity: 0.138455	Sterimol/B1: 2.46055	Sterimol/B2: 3.8655	Sterimol/B3: 4.79269
Sterimol/B4: 7.49823	Sterimol/L: 16.3173

Surface and Volume Properties
Accessible surface: 577.193	Positive charged surface: 373.262	Negative charged surface: 203.931	Volume: 333
Hydrophobic surface: 440.893	Hydrophilic surface: 136.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.