MMsINC Database Search


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MMsINC code: MMs02177224

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)=114.3 kcal/mol

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

Topological Properties
Globularity: 0.253195	Sterimol/B1: 2.71126	Sterimol/B2: 3.29353	Sterimol/B3: 5.24241
Sterimol/B4: 6.12598	Sterimol/L: 12.9568

Surface and Volume Properties
Accessible surface: 466.071	Positive charged surface: 315.898	Negative charged surface: 150.172	Volume: 296.25
Hydrophobic surface: 353.835	Hydrophilic surface: 112.236

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.