MMsINC Database Search


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MMsINC code: MMs02903733

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

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

InChI:

InChI=1/C7H7NO3/c1-11-7(10)6-2-5(4-9)3-8-6/h2-4,8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9464 kcal/mol

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -0.36886	SlogP: 0.6138	Reactive groups: 1

Topological Properties
Globularity: 0.0112987	Sterimol/B1: 2.37402	Sterimol/B2: 2.37598	Sterimol/B3: 3.49228
Sterimol/B4: 3.54802	Sterimol/L: 12.1916

Surface and Volume Properties
Accessible surface: 340.127	Positive charged surface: 218.239	Negative charged surface: 121.888	Volume: 139.875
Hydrophobic surface: 173.587	Hydrophilic surface: 166.54

Pharmacophoric Properties
Hydrogen bond donors: 1	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.