MMsINC Database Search


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MMsINC code: MMs00007221

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O(C)c1cc(ccc1)C1CCCCC1=O

InChI:

InChI=1/C13H16O2/c1-15-11-6-4-5-10(9-11)12-7-2-3-8-13(12)14/h4-6,9,12H,2-3,7-8H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5877 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.62572	SlogP: 2.9219	Reactive groups: 0

Topological Properties
Globularity: 0.0972742	Sterimol/B1: 2.70275	Sterimol/B2: 3.6309	Sterimol/B3: 3.66001
Sterimol/B4: 5.07126	Sterimol/L: 13.7763

Surface and Volume Properties
Accessible surface: 422.926	Positive charged surface: 303.547	Negative charged surface: 119.378	Volume: 211.375
Hydrophobic surface: 381.921	Hydrophilic surface: 41.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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.