MMsINC Database Search


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MMsINC code: MMs03026601

Type: Neutral
Formula: C₁₆H₂₆O₂

SMILES:

OC(=O)C(C)C=1CCC(CC=1)C1(CCCCC1)C

InChI:

InChI=1/C16H26O2/c1-12(15(17)18)13-6-8-14(9-7-13)16(2)10-4-3-5-11-16/h6,12,14H,3-5,7-11H2,1-2H3,(H,17,18)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6768 kcal/mol

Physical Properties
Molecular Weight: 250.382 g/mol	logS: -5.26	SlogP: 4.404	Reactive groups: 0

Topological Properties
Globularity: 0.111837	Sterimol/B1: 2.18853	Sterimol/B2: 3.59933	Sterimol/B3: 3.95189
Sterimol/B4: 5.1377	Sterimol/L: 14.899

Surface and Volume Properties
Accessible surface: 475.521	Positive charged surface: 344.85	Negative charged surface: 130.671	Volume: 266.625
Hydrophobic surface: 349.325	Hydrophilic surface: 126.196

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

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

MMs03026602
PUBCHEM-ZINC03628350