MMsINC Database Search


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MMsINC code: MMs03648030

Type: Neutral
Formula: C₂₀H₃₂O₂

SMILES:

O(C)C1CC2=CCC3C4CC(O)CC4(CCC3C2(CC1)C)C

InChI:

InChI=1/C20H32O2/c1-19-8-7-17-16(18(19)11-14(21)12-19)5-4-13-10-15(22-3)6-9-20(13,17)2/h4,14-18,21H,5-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.052 kcal/mol

Physical Properties
Molecular Weight: 304.474 g/mol	logS: -4.58881	SlogP: 4.3251	Reactive groups: 0

Topological Properties
Globularity: 0.194903	Sterimol/B1: 3.33024	Sterimol/B2: 3.90726	Sterimol/B3: 4.66749
Sterimol/B4: 5.51176	Sterimol/L: 14.6112

Surface and Volume Properties
Accessible surface: 516.225	Positive charged surface: 419.712	Negative charged surface: 96.5133	Volume: 320.875
Hydrophobic surface: 432.393	Hydrophilic surface: 83.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.