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MMsINC code: MMs03953120

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(=O)CCCCCC)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H18O4/c1-2-3-4-5-6-13(15)18-12-9-7-11(8-10-12)14(16)17/h7-10H,2-6H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.311 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -3.97045	SlogP: 3.2606	Reactive groups: 0

Topological Properties
Globularity: 0.0413931	Sterimol/B1: 2.54928	Sterimol/B2: 2.86411	Sterimol/B3: 4.29224
Sterimol/B4: 4.45457	Sterimol/L: 18.7879

Surface and Volume Properties
Accessible surface: 526.555	Positive charged surface: 347.514	Negative charged surface: 179.041	Volume: 249.5
Hydrophobic surface: 373.998	Hydrophilic surface: 152.557

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

MMs03953121
VITASM-ZINC04576111