MMsINC Database Search


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MMsINC code: MMs02308442

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(C(=O)C)c1ccc(cc1OC)CCC(=O)C

InChI:

InChI=1/C13H16O4/c1-9(14)4-5-11-6-7-12(17-10(2)15)13(8-11)16-3/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.819 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.04444	SlogP: 2.14207	Reactive groups: 1

Topological Properties
Globularity: 0.0953168	Sterimol/B1: 2.24065	Sterimol/B2: 3.83577	Sterimol/B3: 4.61566
Sterimol/B4: 5.5588	Sterimol/L: 15.0951

Surface and Volume Properties
Accessible surface: 488.58	Positive charged surface: 325.759	Negative charged surface: 162.821	Volume: 233.25
Hydrophobic surface: 405.181	Hydrophilic surface: 83.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.