MMsINC Database Search


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MMsINC code: MMs02804758

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

OC1(CC2CCC1(C)C2(C)C)CC=C

InChI:

InChI=1/C13H22O/c1-5-7-13(14)9-10-6-8-12(13,4)11(10,2)3/h5,10,14H,1,6-9H2,2-4H3/t10-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.054 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -2.88268	SlogP: 3.1398	Reactive groups: 0

Topological Properties
Globularity: 0.341107	Sterimol/B1: 3.48557	Sterimol/B2: 3.95309	Sterimol/B3: 3.99465
Sterimol/B4: 4.32839	Sterimol/L: 11.8584

Surface and Volume Properties
Accessible surface: 396.256	Positive charged surface: 271.283	Negative charged surface: 124.972	Volume: 220.5
Hydrophobic surface: 284.222	Hydrophilic surface: 112.034

Pharmacophoric Properties
Hydrogen bond donors: 1	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.