MMsINC Database Search


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MMsINC code: MMs02671313

Type: Ionized
Formula: C₁₅H₁₇O₄-

SMILES:

O(C(=O)C1CCCCC1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C15H18O4/c1-10-6-8-11(9-7-10)19-15(18)13-5-3-2-4-12(13)14(16)17/h6-9,12-13H,2-5H2,1H3,(H,16,17)/p-1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8335 kcal/mol

Physical Properties
Molecular Weight: 261.297 g/mol	logS: -3.55703	SlogP: 1.45672	Reactive groups: 0

Topological Properties
Globularity: 0.0380661	Sterimol/B1: 2.7941	Sterimol/B2: 3.19395	Sterimol/B3: 4.10721
Sterimol/B4: 5.03664	Sterimol/L: 15.2686

Surface and Volume Properties
Accessible surface: 486.467	Positive charged surface: 296.622	Negative charged surface: 189.844	Volume: 254.125
Hydrophobic surface: 393.793	Hydrophilic surface: 92.674

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

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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Parent related molecule:

MMs02671312
PUBCHEM-ZINC00389191