MMsINC Database Search


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MMsINC code: MMs03207747

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=C1CC(C)(C)\C(=C\C=C\C)\C(=C1)C

InChI:

InChI=1/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5+,12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3964 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.98362	SlogP: 3.4342	Reactive groups: 1

Topological Properties
Globularity: 0.123475	Sterimol/B1: 3.1788	Sterimol/B2: 3.80422	Sterimol/B3: 3.81759
Sterimol/B4: 5.07366	Sterimol/L: 12.0273

Surface and Volume Properties
Accessible surface: 412.915	Positive charged surface: 251.812	Negative charged surface: 161.103	Volume: 211
Hydrophobic surface: 320.9	Hydrophilic surface: 92.015

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.