MMsINC Database Search


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MMsINC code: MMs02394704

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O=C1CC2(C3C(C4CCC(C(=O)C)C4(CC3)C)CCC2=C1)C

InChI:

InChI=1/C20H28O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16-,17+,18-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.979 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -5.50038	SlogP: 4.3334	Reactive groups: 1

Topological Properties
Globularity: 0.173118	Sterimol/B1: 2.31586	Sterimol/B2: 3.4335	Sterimol/B3: 4.06772
Sterimol/B4: 6.29629	Sterimol/L: 13.7769

Surface and Volume Properties
Accessible surface: 501.107	Positive charged surface: 333.266	Negative charged surface: 167.841	Volume: 309.75
Hydrophobic surface: 395.541	Hydrophilic surface: 105.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.