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NANOSIN-ZINC02026646

MMsINC code: MMs02201700

Type: Neutral
Formula: C₈H₇NO₃

SMILES:

OC(=O)C(=O)c1ccccc1N

InChI:

InChI=1/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0581 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.148 g/mol	logS: -1.40651	SlogP: 0.5361	Reactive groups: 0

Topological Properties
Globularity: 0.00153022	Sterimol/B1: 2.11071	Sterimol/B2: 2.14945	Sterimol/B3: 2.55484
Sterimol/B4: 6.08121	Sterimol/L: 10.8673

Surface and Volume Properties
Accessible surface: 330.133	Positive charged surface: 185.94	Negative charged surface: 144.192	Volume: 145.125
Hydrophobic surface: 155.865	Hydrophilic surface: 174.268

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02201701
NANOSIN-ZINC02026646