MMsINC Database Search


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MMsINC code: MMs02436957

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

OC1CC2=CC=C3C4CCC(=O)C4(CCC3C2(CC1)C)C

InChI:

InChI=1/C19H26O2/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/h3-4,13,15-16,20H,5-11H2,1-2H3/t13-,15-,16-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.276 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -2.80148	SlogP: 3.7993	Reactive groups: 0

Topological Properties
Globularity: 0.119751	Sterimol/B1: 2.13532	Sterimol/B2: 3.9487	Sterimol/B3: 4.71568
Sterimol/B4: 5.08573	Sterimol/L: 14.2101

Surface and Volume Properties
Accessible surface: 481.586	Positive charged surface: 330.606	Negative charged surface: 150.98	Volume: 290.75
Hydrophobic surface: 363.256	Hydrophilic surface: 118.33

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.