MMsINC Database Search


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MMsINC code: MMs00009520

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(=O)CC(C)C)CCc1ccccc1

InChI:

InChI=1/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9347 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.06765	SlogP: 2.81837	Reactive groups: 1

Topological Properties
Globularity: 0.051447	Sterimol/B1: 2.30218	Sterimol/B2: 2.4746	Sterimol/B3: 4.0764
Sterimol/B4: 5.04821	Sterimol/L: 15.7802

Surface and Volume Properties
Accessible surface: 472.025	Positive charged surface: 307.846	Negative charged surface: 164.179	Volume: 224.625
Hydrophobic surface: 400.082	Hydrophilic surface: 71.943

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.