MMsINC Database Search


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MMsINC code: MMs02219079

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(C(=O)CCCCC)c1ccccc1C(O)=O

InChI:

InChI=1/C13H16O4/c1-2-3-4-9-12(14)17-11-8-6-5-7-10(11)13(15)16/h5-8H,2-4,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9179 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -3.45523	SlogP: 2.8705	Reactive groups: 0

Topological Properties
Globularity: 0.0438777	Sterimol/B1: 2.6929	Sterimol/B2: 3.22176	Sterimol/B3: 4.3858
Sterimol/B4: 5.23306	Sterimol/L: 15.6952

Surface and Volume Properties
Accessible surface: 479.585	Positive charged surface: 315.168	Negative charged surface: 164.418	Volume: 232.25
Hydrophobic surface: 350.143	Hydrophilic surface: 129.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02219080
NCID-ZINC01555362