MMsINC Database Search


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MMsINC code: MMs02428374

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

OC1CC2=CCC(C)C(C)C2(CC1)C

InChI:

InChI=1/C13H22O/c1-9-4-5-11-8-12(14)6-7-13(11,3)10(9)2/h5,9-10,12,14H,4,6-8H2,1-3H3/t9-,10-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8138 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -3.32795	SlogP: 3.1398	Reactive groups: 0

Topological Properties
Globularity: 0.287476	Sterimol/B1: 3.7412	Sterimol/B2: 3.75739	Sterimol/B3: 3.75941
Sterimol/B4: 4.4097	Sterimol/L: 11.1737

Surface and Volume Properties
Accessible surface: 391.36	Positive charged surface: 290.845	Negative charged surface: 100.515	Volume: 216.625
Hydrophobic surface: 288.326	Hydrophilic surface: 103.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.