MMsINC Database Search


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MMsINC code: MMs03381901

Type: Ionized
Formula: C₁₆H₁₇O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])CC1C2CC(C1)CC2

InChI:

InChI=1/C16H18O4/c17-15(18)13-3-1-2-4-14(13)16(19)20-9-12-8-10-5-6-11(12)7-10/h1-4,10-12H,5-9H2,(H,17,18)/p-1/t10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8267 kcal/mol

Physical Properties
Molecular Weight: 273.308 g/mol	logS: -4.58401	SlogP: 1.6431	Reactive groups: 0

Topological Properties
Globularity: 0.103985	Sterimol/B1: 2.8555	Sterimol/B2: 3.62523	Sterimol/B3: 5.25549
Sterimol/B4: 5.46171	Sterimol/L: 14.3538

Surface and Volume Properties
Accessible surface: 497.355	Positive charged surface: 301.566	Negative charged surface: 195.788	Volume: 262.75
Hydrophobic surface: 395.812	Hydrophilic surface: 101.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03381900
PUBCHEM-ZINC05771763