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PUBCHEM-ZINC01436098

MMsINC code: MMs02805413

Type: Ionized
Formula: C₈H₈NO₃-

SMILES:

OCCc1cc(ncc1)C(=O)[O-]

InChI:

InChI=1/C8H9NO3/c10-4-2-6-1-3-9-7(5-6)8(11)12/h1,3,5,10H,2,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8768 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.156 g/mol	logS: -0.342	SlogP: -1.02013	Reactive groups: 0

Topological Properties
Globularity: 0.0795187	Sterimol/B1: 2.67027	Sterimol/B2: 2.89586	Sterimol/B3: 2.97243
Sterimol/B4: 6.20342	Sterimol/L: 11.589

Surface and Volume Properties
Accessible surface: 353.63	Positive charged surface: 215.223	Negative charged surface: 138.408	Volume: 151.75
Hydrophobic surface: 191.646	Hydrophilic surface: 161.984

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:

MMs02805412
PUBCHEM-ZINC01436098