MMsINC Database Search


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MMsINC code: MMs02750712

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=C1C=C(C)C2(CCCCC2)C(=C1)C

InChI:

InChI=1/C13H18O/c1-10-8-12(14)9-11(2)13(10)6-4-3-5-7-13/h8-9H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.077 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -4.4126	SlogP: 3.4122	Reactive groups: 1

Topological Properties
Globularity: 0.332619	Sterimol/B1: 2.03814	Sterimol/B2: 3.12524	Sterimol/B3: 4.47767
Sterimol/B4: 7.10623	Sterimol/L: 10.5136

Surface and Volume Properties
Accessible surface: 380.513	Positive charged surface: 240.504	Negative charged surface: 140.009	Volume: 206.375
Hydrophobic surface: 332.977	Hydrophilic surface: 47.536

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.