MMsINC Database Search


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MMsINC code: MMs02212644

Type: Neutral
Formula: C₁₉H₂₄O₂

SMILES:

Oc1cc2CC(C3C4CCC(=O)C4(CCC3c2cc1)C)C

InChI:

InChI=1/C19H24O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h3-4,10-11,15-16,18,20H,5-9H2,1-2H3/t11-,15+,16-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6414 kcal/mol

Physical Properties
Molecular Weight: 284.399 g/mol	logS: -4.6278	SlogP: 4.06337	Reactive groups: 0

Topological Properties
Globularity: 0.149048	Sterimol/B1: 2.28893	Sterimol/B2: 2.6692	Sterimol/B3: 4.92489
Sterimol/B4: 7.49458	Sterimol/L: 13.6395

Surface and Volume Properties
Accessible surface: 489.548	Positive charged surface: 322.666	Negative charged surface: 166.882	Volume: 287.875
Hydrophobic surface: 370.058	Hydrophilic surface: 119.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.