MMsINC Database Search


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MMsINC code: MMs03523772

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(C(=O)C=C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C12H14O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.626 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -3.36199	SlogP: 2.86662	Reactive groups: 0

Topological Properties
Globularity: 0.0534998	Sterimol/B1: 2.98409	Sterimol/B2: 3.03921	Sterimol/B3: 3.45526
Sterimol/B4: 4.40131	Sterimol/L: 14.3709

Surface and Volume Properties
Accessible surface: 431.205	Positive charged surface: 258.947	Negative charged surface: 172.258	Volume: 201.75
Hydrophobic surface: 400.955	Hydrophilic surface: 30.25

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.