MMsINC Database Search


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MMsINC code: MMs02425377

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O1CCCC1\C=C/c1ccccc1O

InChI:

InChI=1/C12H14O2/c13-12-6-2-1-4-10(12)7-8-11-5-3-9-14-11/h1-2,4,6-8,11,13H,3,5,9H2/b8-7-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9945 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.19733	SlogP: 2.5844	Reactive groups: 0

Topological Properties
Globularity: 0.129317	Sterimol/B1: 2.39062	Sterimol/B2: 2.42662	Sterimol/B3: 4.14924
Sterimol/B4: 5.99779	Sterimol/L: 11.7508

Surface and Volume Properties
Accessible surface: 403.172	Positive charged surface: 266.103	Negative charged surface: 137.068	Volume: 194
Hydrophobic surface: 332.051	Hydrophilic surface: 71.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.