MMsINC Database Search


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MMsINC code: MMs03247878

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

O=C(C(C\C=C(/C=C)\C)(C)C)C(C)C

InChI:

InChI=1/C13H22O/c1-7-11(4)8-9-13(5,6)12(14)10(2)3/h7-8,10H,1,9H2,2-6H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4867 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -3.08642	SlogP: 3.7601	Reactive groups: 0

Topological Properties
Globularity: 0.127054	Sterimol/B1: 2.65635	Sterimol/B2: 4.24384	Sterimol/B3: 4.25333
Sterimol/B4: 4.30649	Sterimol/L: 13.2127

Surface and Volume Properties
Accessible surface: 443.496	Positive charged surface: 272.389	Negative charged surface: 171.107	Volume: 230.875
Hydrophobic surface: 308.865	Hydrophilic surface: 134.631

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

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.