MMsINC Database Search


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MMsINC code: MMs01727178

Type: Neutral
Formula: C₁₉H₃₀O₃

SMILES:

O1CC2(C(CC1=O)CCC1C3CCC(O)(C)C3(CCC12)C)C

InChI:

InChI=1/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13-,14-,15-,17-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.953 kcal/mol

Physical Properties
Molecular Weight: 306.446 g/mol	logS: -3.9266	SlogP: 3.5431	Reactive groups: 0

Topological Properties
Globularity: 0.163221	Sterimol/B1: 2.04651	Sterimol/B2: 4.09528	Sterimol/B3: 4.2477
Sterimol/B4: 5.28676	Sterimol/L: 14.904

Surface and Volume Properties
Accessible surface: 493.09	Positive charged surface: 351.847	Negative charged surface: 141.243	Volume: 308.75
Hydrophobic surface: 351.603	Hydrophilic surface: 141.487

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.