MMsINC Database Search


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MMsINC code: MMs02417501

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

OC1C2(C(CC1=O)C1C(CC2)C2(C(CC1)CC=CC2)C)C

InChI:

InChI=1/C19H28O2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h3-4,12-15,17,21H,5-11H2,1-2H3/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)=116.754 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -5.26939	SlogP: 3.7351	Reactive groups: 0

Topological Properties
Globularity: 0.184759	Sterimol/B1: 2.2491	Sterimol/B2: 3.06244	Sterimol/B3: 5.51328
Sterimol/B4: 5.95535	Sterimol/L: 13.4586

Surface and Volume Properties
Accessible surface: 481.524	Positive charged surface: 339.902	Negative charged surface: 141.622	Volume: 295.875
Hydrophobic surface: 335.939	Hydrophilic surface: 145.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.