MMsINC Database Search


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MMsINC code: MMs02177222

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

O=C1CC2(C(C1)C1C(CC2)C2(C(CC(=O)CC2)CC1)C)C

InChI:

InChI=1/C19H28O2/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/h12,15-17H,3-11H2,1-2H3/t12-,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)=108.465 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -5.0677	SlogP: 4.1673	Reactive groups: 0

Topological Properties
Globularity: 0.200132	Sterimol/B1: 2.23365	Sterimol/B2: 2.73777	Sterimol/B3: 5.64412
Sterimol/B4: 5.80774	Sterimol/L: 13.2628

Surface and Volume Properties
Accessible surface: 476.976	Positive charged surface: 319.538	Negative charged surface: 157.438	Volume: 294.875
Hydrophobic surface: 351.249	Hydrophilic surface: 125.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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.