MMsINC Database Search


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MMsINC code: MMs03868442

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)=116.872 kcal/mol

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

Topological Properties
Globularity: 0.203178	Sterimol/B1: 2.2923	Sterimol/B2: 2.48576	Sterimol/B3: 5.51861
Sterimol/B4: 6.04489	Sterimol/L: 13.5088

Surface and Volume Properties
Accessible surface: 478.046	Positive charged surface: 344.898	Negative charged surface: 133.149	Volume: 292.5
Hydrophobic surface: 338.471	Hydrophilic surface: 139.575

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.