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CHEMDIV-ZINC04277399

MMsINC code: MMs00932986

Type: Ionized
Formula: C₈H₆NO₃-

SMILES:

o1c2cc(n(c2cc1)C)C(=O)[O-]

InChI:

InChI=1/C8H7NO3/c1-9-5-2-3-12-7(5)4-6(9)8(10)11/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3755 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.14 g/mol	logS: -1.51901	SlogP: 0.494	Reactive groups: 0

Topological Properties
Globularity: 0.0207845	Sterimol/B1: 2.19195	Sterimol/B2: 2.38707	Sterimol/B3: 2.38723
Sterimol/B4: 6.14969	Sterimol/L: 10.6578

Surface and Volume Properties
Accessible surface: 324.438	Positive charged surface: 162.85	Negative charged surface: 161.589	Volume: 146
Hydrophobic surface: 221.94	Hydrophilic surface: 102.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00932985
CHEMDIV-ZINC04277399