MMsINC Database Search


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MMsINC code: MMs03400159

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(=O)c1ccc(cc1)CCCCC)C

InChI:

InChI=1/C13H18O2/c1-3-4-5-6-11-7-9-12(10-8-11)13(14)15-2/h7-10H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1065 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -4.30141	SlogP: 3.20587	Reactive groups: 0

Topological Properties
Globularity: 0.0463538	Sterimol/B1: 2.66	Sterimol/B2: 2.86079	Sterimol/B3: 3.96571
Sterimol/B4: 4.25592	Sterimol/L: 16.4215

Surface and Volume Properties
Accessible surface: 474.368	Positive charged surface: 339.743	Negative charged surface: 134.625	Volume: 227.375
Hydrophobic surface: 410.782	Hydrophilic surface: 63.586

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.