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NCID-ZINC01599704

MMsINC code: MMs02252967

Type: Ionized
Formula: C₇H₆NO₄-

SMILES:

Oc1c(N)c(ccc1O)C(=O)[O-]

InChI:

InChI=1/C7H7NO4/c8-5-3(7(11)12)1-2-4(9)6(5)10/h1-2,9-10H,8H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2243 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.128 g/mol	logS: -0.61171	SlogP: -0.9565	Reactive groups: 0

Topological Properties
Globularity: 1.15782e-07	Sterimol/B1: 2.09715	Sterimol/B2: 2.09758	Sterimol/B3: 2.43234
Sterimol/B4: 5.88908	Sterimol/L: 9.86295

Surface and Volume Properties
Accessible surface: 312.464	Positive charged surface: 161.51	Negative charged surface: 150.954	Volume: 137.25
Hydrophobic surface: 111.917	Hydrophilic surface: 200.547

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02252966
NCID-ZINC01599704