MMsINC Database Search


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MMsINC code: MMs00047861

Type: Neutral
Formula: C₆H₇NO₂

SMILES:

O(C(=O)c1[nH]ccc1)C

InChI:

InChI=1/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7807 kcal/mol

Physical Properties
Molecular Weight: 125.127 g/mol	logS: -0.36275	SlogP: 0.8013	Reactive groups: 0

Topological Properties
Globularity: 0.0161586	Sterimol/B1: 2.37429	Sterimol/B2: 2.37582	Sterimol/B3: 3.00782
Sterimol/B4: 3.88762	Sterimol/L: 10.511

Surface and Volume Properties
Accessible surface: 305	Positive charged surface: 193.328	Negative charged surface: 111.671	Volume: 119.625
Hydrophobic surface: 201.025	Hydrophilic surface: 103.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.