MMsINC Database Search


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MMsINC code: MMs02178932

Type: Neutral
Formula: C₂₀H₃₆O₂

SMILES:

O(C(=O)C1(CCC(C)C1(C)C)C)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C20H36O2/c1-13(2)16-9-8-14(3)12-17(16)22-18(21)20(7)11-10-15(4)19(20,5)6/h13-17H,8-12H2,1-7H3/t14-,15-,16-,17+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.489 kcal/mol

Physical Properties
Molecular Weight: 308.506 g/mol	logS: -6.30401	SlogP: 5.4528	Reactive groups: 0

Topological Properties
Globularity: 0.230735	Sterimol/B1: 2.28144	Sterimol/B2: 3.80615	Sterimol/B3: 5.44658
Sterimol/B4: 7.85115	Sterimol/L: 12.6931

Surface and Volume Properties
Accessible surface: 544.201	Positive charged surface: 393.472	Negative charged surface: 150.729	Volume: 342.75
Hydrophobic surface: 422.836	Hydrophilic surface: 121.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

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Ions/Tautomers related molecules: no related molecules available.