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NCID-ZINC01726456

MMsINC code: MMs02350154

Type: Ionized
Formula: C₈H₈NO₃-

SMILES:

OCNc1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2032 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.156 g/mol	logS: -0.91415	SlogP: -0.5882	Reactive groups: 0

Topological Properties
Globularity: 0.0220464	Sterimol/B1: 2.59734	Sterimol/B2: 2.6953	Sterimol/B3: 2.85168
Sterimol/B4: 4.86346	Sterimol/L: 11.7011

Surface and Volume Properties
Accessible surface: 346.648	Positive charged surface: 191.751	Negative charged surface: 154.897	Volume: 151.125
Hydrophobic surface: 170.863	Hydrophilic surface: 175.785

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02350153
NCID-ZINC01726456