MMsINC Database Search


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MMsINC code: MMs00297247

Type: Neutral
Formula: C₁₃H₂₄O

SMILES:

O1C2(C(CCC1C)C(CCC2)(C)C)C

InChI:

InChI=1/C13H24O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h10-11H,5-9H2,1-4H3/t10-,11+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4563 kcal/mol

Physical Properties
Molecular Weight: 196.334 g/mol	logS: -3.31612	SlogP: 3.7703	Reactive groups: 0

Topological Properties
Globularity: 0.275794	Sterimol/B1: 3.69479	Sterimol/B2: 4.04549	Sterimol/B3: 4.12314
Sterimol/B4: 4.25884	Sterimol/L: 11.2319

Surface and Volume Properties
Accessible surface: 402.167	Positive charged surface: 302.121	Negative charged surface: 100.046	Volume: 222.375
Hydrophobic surface: 328.302	Hydrophilic surface: 73.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.