MMsINC Database Search


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MMsINC code: MMs00580943

Type: Neutral
Formula: C₂₀H₃₀O₄

SMILES:

OC=1CC(CC(=O)C=1C(C(C)C)C1C(=O)CC(CC1=O)(C)C)(C)C

InChI:

InChI=1/C20H30O4/c1-11(2)16(17-12(21)7-19(3,4)8-13(17)22)18-14(23)9-20(5,6)10-15(18)24/h11,16-17,23H,7-10H2,1-6H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.171 kcal/mol

Physical Properties
Molecular Weight: 334.456 g/mol	logS: -4.24792	SlogP: 4.0342	Reactive groups: 1

Topological Properties
Globularity: 0.153344	Sterimol/B1: 2.10556	Sterimol/B2: 3.16956	Sterimol/B3: 6.13767
Sterimol/B4: 6.81073	Sterimol/L: 14.7021

Surface and Volume Properties
Accessible surface: 544.555	Positive charged surface: 369.624	Negative charged surface: 174.93	Volume: 336.25
Hydrophobic surface: 362.265	Hydrophilic surface: 182.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.