MMsINC Database Search


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MMsINC code: MMs00112027

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9008 kcal/mol

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

Topological Properties
Globularity: 0.0973646	Sterimol/B1: 2.53312	Sterimol/B2: 3.39245	Sterimol/B3: 3.92011
Sterimol/B4: 5.01023	Sterimol/L: 14.5131

Surface and Volume Properties
Accessible surface: 428.35	Positive charged surface: 256.354	Negative charged surface: 171.996	Volume: 200.125
Hydrophobic surface: 357.422	Hydrophilic surface: 70.928

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.