MMsINC Database Search


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MMsINC code: MMs03089393

Type: Neutral
Formula: C₁₉H₃₂O₂

SMILES:

OC1CC2(C(C1)C1C(CC2)C2(C(CC(O)CC2)CC1)C)C

InChI:

InChI=1/C19H32O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15-,16+,17-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.162 kcal/mol

Physical Properties
Molecular Weight: 292.463 g/mol	logS: -5.27932	SlogP: 3.7509	Reactive groups: 0

Topological Properties
Globularity: 0.174443	Sterimol/B1: 2.33828	Sterimol/B2: 2.46384	Sterimol/B3: 5.8857
Sterimol/B4: 6.11964	Sterimol/L: 14.2932

Surface and Volume Properties
Accessible surface: 497.195	Positive charged surface: 381.728	Negative charged surface: 115.467	Volume: 306.75
Hydrophobic surface: 364.62	Hydrophilic surface: 132.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 8

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.