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NCID-ZINC01668680

MMsINC code: MMs02304754

Type: Ionized
Formula: C₈H₇O₃-

SMILES:

Oc1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C8H8O3/c1-5-2-3-6(9)4-7(5)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)=27.758 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.141 g/mol	logS: -1.7267	SlogP: 0.06412	Reactive groups: 0

Topological Properties
Globularity: 0.0293709	Sterimol/B1: 2.27106	Sterimol/B2: 2.45615	Sterimol/B3: 3.38983
Sterimol/B4: 5.646	Sterimol/L: 9.38632

Surface and Volume Properties
Accessible surface: 319.594	Positive charged surface: 155.827	Negative charged surface: 163.767	Volume: 140.125
Hydrophobic surface: 191.281	Hydrophilic surface: 128.313

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02304753
NCID-ZINC01668680