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APOLLO-ZINC00160506

MMsINC code: MMs00045860

Type: Ionized
Formula: C₈H₇O₄-

SMILES:

O(C)c1cccc(O)c1C(=O)[O-]

InChI:

InChI=1/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9388 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.14 g/mol	logS: -1.30316	SlogP: -0.2357	Reactive groups: 0

Topological Properties
Globularity: 0.0568219	Sterimol/B1: 2.20957	Sterimol/B2: 2.93935	Sterimol/B3: 4.30648
Sterimol/B4: 4.92789	Sterimol/L: 9.83021

Surface and Volume Properties
Accessible surface: 323.852	Positive charged surface: 184.618	Negative charged surface: 139.235	Volume: 146.875
Hydrophobic surface: 210.162	Hydrophilic surface: 113.69

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00045859
APOLLO-ZINC00160506