MMsINC Database Search


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MMsINC code: MMs00447323

Type: Neutral
Formula: C₁₈H₂₆O₃

SMILES:

O(C(=O)C)C1CC2=CCC3C(CCC(C)C3=O)C2(CC1)C

InChI:

InChI=1/C18H26O3/c1-11-4-7-16-15(17(11)20)6-5-13-10-14(21-12(2)19)8-9-18(13,16)3/h5,11,14-16H,4,6-10H2,1-3H3/t11-,14-,15-,16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7837 kcal/mol

Physical Properties
Molecular Weight: 290.403 g/mol	logS: -2.68537	SlogP: 3.6698	Reactive groups: 0

Topological Properties
Globularity: 0.0981646	Sterimol/B1: 3.26051	Sterimol/B2: 3.85556	Sterimol/B3: 4.23121
Sterimol/B4: 4.26432	Sterimol/L: 16.0117

Surface and Volume Properties
Accessible surface: 510.457	Positive charged surface: 351.724	Negative charged surface: 158.733	Volume: 296.5
Hydrophobic surface: 404.703	Hydrophilic surface: 105.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.