MMsINC Database Search


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MMsINC code: MMs03769483

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

OC1CC2C=CC3C4CCC(=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/h3-4,12-16,20H,5-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.125 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -3.38229	SlogP: 3.7351	Reactive groups: 0

Topological Properties
Globularity: 0.118652	Sterimol/B1: 1.969	Sterimol/B2: 4.07924	Sterimol/B3: 4.89366
Sterimol/B4: 4.92278	Sterimol/L: 14.371

Surface and Volume Properties
Accessible surface: 481.335	Positive charged surface: 341.06	Negative charged surface: 140.275	Volume: 296.625
Hydrophobic surface: 347.419	Hydrophilic surface: 133.916

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.