MMsINC Database Search


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MMsINC code: MMs02505787

Type: Neutral
Formula: C₁₇H₂₈O₂

SMILES:

O=C1C2(CCC(C2(C)C)C1C(O)C1CCCCC1)C

InChI:

InChI=1/C17H28O2/c1-16(2)12-9-10-17(16,3)15(19)13(12)14(18)11-7-5-4-6-8-11/h11-14,18H,4-10H2,1-3H3/t12-,13-,14+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4963 kcal/mol

Physical Properties
Molecular Weight: 264.409 g/mol	logS: -3.93166	SlogP: 3.569	Reactive groups: 0

Topological Properties
Globularity: 0.150357	Sterimol/B1: 2.40272	Sterimol/B2: 3.20814	Sterimol/B3: 5.16004
Sterimol/B4: 5.74226	Sterimol/L: 13.4227

Surface and Volume Properties
Accessible surface: 477.406	Positive charged surface: 355.678	Negative charged surface: 121.728	Volume: 281.5
Hydrophobic surface: 383.641	Hydrophilic surface: 93.765

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.