MMsINC Database Search


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MMsINC code: MMs03319444

Type: Neutral
Formula: C₁₇H₂₆O₂

SMILES:

OC1CC(CC1)C1CCC2=C(CCC(=O)C2)C1CC

InChI:

InChI=1/C17H26O2/c1-2-15-16(11-3-5-13(18)9-11)7-4-12-10-14(19)6-8-17(12)15/h11,13,15-16,18H,2-10H2,1H3/t11-,13+,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6866 kcal/mol

Physical Properties
Molecular Weight: 262.393 g/mol	logS: -3.34445	SlogP: 3.6332	Reactive groups: 0

Topological Properties
Globularity: 0.100215	Sterimol/B1: 1.969	Sterimol/B2: 2.51022	Sterimol/B3: 4.53744
Sterimol/B4: 6.48234	Sterimol/L: 14.2869

Surface and Volume Properties
Accessible surface: 481.901	Positive charged surface: 359.955	Negative charged surface: 121.946	Volume: 275.625
Hydrophobic surface: 367.197	Hydrophilic surface: 114.704

Pharmacophoric Properties
Hydrogen bond donors: 1	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.