MMsINC Database Search


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MMsINC code: MMs03953121

Type: Ionized
Formula: C₁₄H₁₇O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7885 kcal/mol

Physical Properties
Molecular Weight: 249.286 g/mol	logS: -4.2309	SlogP: 1.9259	Reactive groups: 0

Topological Properties
Globularity: 0.0323294	Sterimol/B1: 2.34957	Sterimol/B2: 3.49406	Sterimol/B3: 3.84368
Sterimol/B4: 3.93592	Sterimol/L: 18.7054

Surface and Volume Properties
Accessible surface: 519.297	Positive charged surface: 316.03	Negative charged surface: 203.267	Volume: 249.625
Hydrophobic surface: 371.886	Hydrophilic surface: 147.411

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03953120
VITASM-ZINC04576111