MMsINC Database Search


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MMsINC code: MMs02825340

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=C(\C=C\C)C=1C(CC=CC=1C)(C)C

InChI:

InChI=1/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5465 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.35672	SlogP: 3.4342	Reactive groups: 1

Topological Properties
Globularity: 0.165565	Sterimol/B1: 2.9702	Sterimol/B2: 4.09575	Sterimol/B3: 4.25061
Sterimol/B4: 5.21969	Sterimol/L: 12.5903

Surface and Volume Properties
Accessible surface: 419.19	Positive charged surface: 266.064	Negative charged surface: 153.126	Volume: 214.75
Hydrophobic surface: 336.745	Hydrophilic surface: 82.445

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.