MMsINC Database Search


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MMsINC code: MMs02341643

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

OC1CCC2(C(=CCCC2)C1(C)C)C

InChI:

InChI=1/C13H22O/c1-12(2)10-6-4-5-8-13(10,3)9-7-11(12)14/h6,11,14H,4-5,7-9H2,1-3H3/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9046 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -2.70105	SlogP: 3.2839	Reactive groups: 0

Topological Properties
Globularity: 0.402418	Sterimol/B1: 2.13287	Sterimol/B2: 3.95527	Sterimol/B3: 4.60099
Sterimol/B4: 5.69689	Sterimol/L: 10.1094

Surface and Volume Properties
Accessible surface: 387.12	Positive charged surface: 288.162	Negative charged surface: 98.9576	Volume: 213.625
Hydrophobic surface: 299.82	Hydrophilic surface: 87.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.