MMsINC Database Search


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MMsINC code: MMs02377297

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O(C(=O)Cc1ccccc1)C1CCCC1

InChI:

InChI=1/C13H16O2/c14-13(15-12-8-4-5-9-12)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1526 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.784	SlogP: 2.71487	Reactive groups: 1

Topological Properties
Globularity: 0.0669946	Sterimol/B1: 2.41276	Sterimol/B2: 3.46684	Sterimol/B3: 4.05326
Sterimol/B4: 4.37739	Sterimol/L: 14.0971

Surface and Volume Properties
Accessible surface: 451.526	Positive charged surface: 305.012	Negative charged surface: 146.515	Volume: 213.5
Hydrophobic surface: 424.4	Hydrophilic surface: 27.126

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.