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ACROSORGANICS-ZINC00388566

MMsINC code: MMs00007067

Type: Ionized
Formula: C₉H₉O₄-

SMILES:

O(C)c1c(cccc1OC)C(=O)[O-]

InChI:

InChI=1/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9255 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 181.167 g/mol	logS: -1.71549	SlogP: 0.0673	Reactive groups: 0

Topological Properties
Globularity: 0.0643668	Sterimol/B1: 2.58613	Sterimol/B2: 2.99032	Sterimol/B3: 4.62135
Sterimol/B4: 5.16267	Sterimol/L: 10.9115

Surface and Volume Properties
Accessible surface: 367.508	Positive charged surface: 239.706	Negative charged surface: 127.802	Volume: 166.875
Hydrophobic surface: 274.543	Hydrophilic surface: 92.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00007066
ACROSORGANICS-ZINC00388566