MMsINC Database Search


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MMsINC code: MMs03374856

Type: Neutral
Formula: C₂₀H₂₈O₃

SMILES:

OC12CC(=O)c3c(cc(O)c(c3)C(C)C)C1(CCCC2(C)C)C

InChI:

InChI=1/C20H28O3/c1-12(2)13-9-14-15(10-16(13)21)19(5)8-6-7-18(3,4)20(19,23)11-17(14)22/h9-10,12,21,23H,6-8,11H2,1-5H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.85 kcal/mol

Physical Properties
Molecular Weight: 316.441 g/mol	logS: -4.13124	SlogP: 4.3009	Reactive groups: 0

Topological Properties
Globularity: 0.12909	Sterimol/B1: 2.7874	Sterimol/B2: 4.28302	Sterimol/B3: 4.8618
Sterimol/B4: 4.89826	Sterimol/L: 14.3438

Surface and Volume Properties
Accessible surface: 524.724	Positive charged surface: 350.97	Negative charged surface: 173.754	Volume: 321.875
Hydrophobic surface: 338.457	Hydrophilic surface: 186.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.