MMsINC Database Search


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MMsINC code: MMs03229987

Type: Neutral
Formula: C₁₉H₂₉IO

SMILES:

IC1C2(C(CC1=O)C1C(CC2)C2(C(CC1)CCCC2)C)C

InChI:

InChI=1/C19H29IO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(21)17(19)20/h12-15,17H,3-11H2,1-2H3/t12-,13-,14+,15-,17+,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.621 kcal/mol

Physical Properties
Molecular Weight: 400.344 g/mol	logS: -8.44452	SlogP: 5.8217	Reactive groups: 0

Topological Properties
Globularity: 0.180864	Sterimol/B1: 2.44362	Sterimol/B2: 2.58161	Sterimol/B3: 5.70424
Sterimol/B4: 6.10443	Sterimol/L: 13.6582

Surface and Volume Properties
Accessible surface: 503.713	Positive charged surface: 304.043	Negative charged surface: 199.67	Volume: 321.75
Hydrophobic surface: 431.379	Hydrophilic surface: 72.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 7

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.