MMsINC Database Search


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MMsINC code: MMs00007259

Type: Neutral
Formula: C₇H₇NO₂

SMILES:

O(C(=O)c1ccncc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9593 kcal/mol

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -0.50847	SlogP: 0.8682	Reactive groups: 0

Topological Properties
Globularity: 0.0153478	Sterimol/B1: 2.37422	Sterimol/B2: 2.37577	Sterimol/B3: 3.73943
Sterimol/B4: 3.87003	Sterimol/L: 10.3982

Surface and Volume Properties
Accessible surface: 319.469	Positive charged surface: 241.471	Negative charged surface: 77.9982	Volume: 131.625
Hydrophobic surface: 261.764	Hydrophilic surface: 57.705

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.