MMsINC Database Search


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MMsINC code: MMs03912719

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

O=C1CC2C(C3C1(CCC3=O)C)CCC1CC(=O)CC12C

InChI:

InChI=1/C18H24O3/c1-17-6-5-14(20)16(17)12-4-3-10-7-11(19)9-18(10,2)13(12)8-15(17)21/h10,12-13,16H,3-9H2,1-2H3/t10-,12-,13+,16+,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.239 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -2.47511	SlogP: 2.9562	Reactive groups: 0

Topological Properties
Globularity: 0.241305	Sterimol/B1: 2.19793	Sterimol/B2: 2.84269	Sterimol/B3: 5.50558
Sterimol/B4: 5.82087	Sterimol/L: 12.252

Surface and Volume Properties
Accessible surface: 465.696	Positive charged surface: 298.838	Negative charged surface: 166.858	Volume: 282
Hydrophobic surface: 325.903	Hydrophilic surface: 139.793

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.