MMsINC Database Search


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MMsINC code: MMs02815767

Type: Neutral
Formula: C₈H₇NO₃

SMILES:

O1Cc2c(nccc2OC)C1=O

InChI:

InChI=1/C8H7NO3/c1-11-6-2-3-9-7-5(6)4-12-8(7)10/h2-3H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2406 kcal/mol

Physical Properties
Molecular Weight: 165.148 g/mol	logS: -0.83417	SlogP: 1.027	Reactive groups: 0

Topological Properties
Globularity: 0.0339966	Sterimol/B1: 2.37396	Sterimol/B2: 2.38223	Sterimol/B3: 2.91598
Sterimol/B4: 5.51786	Sterimol/L: 10.7686

Surface and Volume Properties
Accessible surface: 335.425	Positive charged surface: 242.461	Negative charged surface: 92.9643	Volume: 144.125
Hydrophobic surface: 214.236	Hydrophilic surface: 121.189

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.