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CHEMDIV-ZINC04277399

MMsINC code: MMs00932985

Type: Neutral
Formula: C₈H₇NO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6343 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.148 g/mol	logS: -1.25856	SlogP: 1.8287	Reactive groups: 0

Topological Properties
Globularity: 0.0159999	Sterimol/B1: 2.10392	Sterimol/B2: 2.17091	Sterimol/B3: 2.51303
Sterimol/B4: 6.11127	Sterimol/L: 11.2591

Surface and Volume Properties
Accessible surface: 334.154	Positive charged surface: 194.976	Negative charged surface: 139.178	Volume: 147
Hydrophobic surface: 223.726	Hydrophilic surface: 110.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00932986
CHEMDIV-ZINC04277399