MMsINC Database Search


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MMsINC code: MMs02409180

Type: Neutral
Formula: C₁₈H₂₈O₃

SMILES:

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

InChI:

InChI=1/C18H28O3/c1-17-8-7-14-12(13(17)5-6-15(17)19)4-3-11-9-16(20)21-10-18(11,14)2/h11-15,19H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.315 kcal/mol

Physical Properties
Molecular Weight: 292.419 g/mol	logS: -3.59939	SlogP: 3.153	Reactive groups: 0

Topological Properties
Globularity: 0.140257	Sterimol/B1: 2.01535	Sterimol/B2: 3.45438	Sterimol/B3: 4.77762
Sterimol/B4: 5.14615	Sterimol/L: 14.4642

Surface and Volume Properties
Accessible surface: 476.061	Positive charged surface: 346.864	Negative charged surface: 129.197	Volume: 291.875
Hydrophobic surface: 345.283	Hydrophilic surface: 130.778

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.