MMsINC Database Search


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MMsINC code: MMs01075663

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

Oc1ccc(cc1)C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C13H11NO3/c15-11-5-1-9(2-6-11)13(17)14-10-3-7-12(16)8-4-10/h1-8,15-16H,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6037 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -2.63097	SlogP: 2.3501	Reactive groups: 0

Topological Properties
Globularity: 0.0138372	Sterimol/B1: 2.31731	Sterimol/B2: 2.46228	Sterimol/B3: 2.75858
Sterimol/B4: 5.10914	Sterimol/L: 15.4266

Surface and Volume Properties
Accessible surface: 439.52	Positive charged surface: 247.407	Negative charged surface: 192.113	Volume: 213.125
Hydrophobic surface: 303.073	Hydrophilic surface: 136.447

Pharmacophoric Properties
Hydrogen bond donors: 3	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.