MMsINC Database Search


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MMsINC code: MMs02393694

Type: Neutral
Formula: C₁₉H₃₂O₂

SMILES:

OC1CCC2C3C(C4(C(CC3)CCCC4)C)C(O)CC12C

InChI:

InChI=1/C19H32O2/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(21)19(14,2)11-15(20)17(13)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.886 kcal/mol

Physical Properties
Molecular Weight: 292.463 g/mol	logS: -4.96587	SlogP: 3.7509	Reactive groups: 0

Topological Properties
Globularity: 0.132179	Sterimol/B1: 1.969	Sterimol/B2: 3.65836	Sterimol/B3: 4.93967
Sterimol/B4: 5.1638	Sterimol/L: 14.1802

Surface and Volume Properties
Accessible surface: 485.695	Positive charged surface: 387.481	Negative charged surface: 98.2137	Volume: 305.625
Hydrophobic surface: 399.548	Hydrophilic surface: 86.147

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.