MMsINC Database Search


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MMsINC code: MMs00112026

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(CC1CC1c1ccccc1)C(=O)C

InChI:

InChI=1/C12H14O2/c1-9(13)14-8-11-7-12(11)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4853 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.13694	SlogP: 2.3532	Reactive groups: 0

Topological Properties
Globularity: 0.136502	Sterimol/B1: 3.17377	Sterimol/B2: 3.18038	Sterimol/B3: 3.76517
Sterimol/B4: 5.73295	Sterimol/L: 12.3146

Surface and Volume Properties
Accessible surface: 420.148	Positive charged surface: 252.177	Negative charged surface: 167.971	Volume: 200
Hydrophobic surface: 351.609	Hydrophilic surface: 68.539

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

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.