MMsINC Database Search


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MMsINC code: MMs00044805

Type: Neutral
Formula: C₇H₇NO₂

SMILES:

O(C(=O)c1ncccc1)C

InChI:

InChI=1/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6447 kcal/mol

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -0.66139	SlogP: 0.8682	Reactive groups: 0

Topological Properties
Globularity: 0.01346	Sterimol/B1: 2.37503	Sterimol/B2: 2.37508	Sterimol/B3: 3.65243
Sterimol/B4: 3.97223	Sterimol/L: 11.0313

Surface and Volume Properties
Accessible surface: 319.067	Positive charged surface: 220.478	Negative charged surface: 98.5896	Volume: 133.5
Hydrophobic surface: 256.058	Hydrophilic surface: 63.009

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