MMsINC Database Search


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MMsINC code: MMs02177198

Type: Neutral
Formula: C₁₉H₃₀O₂

SMILES:

OC12C3C(CCC1(CCC2)C)C1(C(CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H30O2/c1-17-8-3-9-19(17,21)16-5-4-13-12-14(20)6-11-18(13,2)15(16)7-10-17/h13,15-16,21H,3-12H2,1-2H3/t13-,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)=119.457 kcal/mol

Physical Properties
Molecular Weight: 290.447 g/mol	logS: -3.7317	SlogP: 4.1032	Reactive groups: 0

Topological Properties
Globularity: 0.195454	Sterimol/B1: 2.042	Sterimol/B2: 3.99162	Sterimol/B3: 4.61506
Sterimol/B4: 5.65571	Sterimol/L: 12.951

Surface and Volume Properties
Accessible surface: 473.088	Positive charged surface: 332.895	Negative charged surface: 140.194	Volume: 301.875
Hydrophobic surface: 379.246	Hydrophilic surface: 93.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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.