MMsINC Database Search


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MMsINC code: MMs02415441

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

O=C1CC(CC1)C1CCC=2C(CCC(=O)C=2)C1CC

InChI:

InChI=1/C17H24O2/c1-2-15-16(11-3-5-13(18)9-11)7-4-12-10-14(19)6-8-17(12)15/h10-11,15-17H,2-9H2,1H3/t11-,15+,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4334 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -4.05676	SlogP: 3.6973	Reactive groups: 1

Topological Properties
Globularity: 0.149515	Sterimol/B1: 2.28018	Sterimol/B2: 2.47051	Sterimol/B3: 4.86148
Sterimol/B4: 6.46679	Sterimol/L: 14.2109

Surface and Volume Properties
Accessible surface: 471.692	Positive charged surface: 311.743	Negative charged surface: 159.949	Volume: 267.75
Hydrophobic surface: 356.932	Hydrophilic surface: 114.76

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.