MMsINC Database Search


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MMsINC code: MMs02550378

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(C(=O)C(=O)c1ccc(cc1)CCC)CC

InChI:

InChI=1/C13H16O3/c1-3-5-10-6-8-11(9-7-10)12(14)13(15)16-4-2/h6-9H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2011 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -3.92953	SlogP: 2.38487	Reactive groups: 0

Topological Properties
Globularity: 0.0240954	Sterimol/B1: 2.44538	Sterimol/B2: 2.63812	Sterimol/B3: 3.22108
Sterimol/B4: 5.01967	Sterimol/L: 16.5809

Surface and Volume Properties
Accessible surface: 475.393	Positive charged surface: 304.521	Negative charged surface: 170.872	Volume: 224
Hydrophobic surface: 354.128	Hydrophilic surface: 121.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.