MMsINC Database Search


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MMsINC code: MMs03921611

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

OC1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C

InChI:

InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.865 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -3.51092	SlogP: 3.8792	Reactive groups: 0

Topological Properties
Globularity: 0.123604	Sterimol/B1: 2.02985	Sterimol/B2: 3.4341	Sterimol/B3: 4.90158
Sterimol/B4: 5.34404	Sterimol/L: 14.2312

Surface and Volume Properties
Accessible surface: 486.145	Positive charged surface: 344.617	Negative charged surface: 141.529	Volume: 299
Hydrophobic surface: 357.077	Hydrophilic surface: 129.068

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.