MMsINC Database Search


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MMsINC code: MMs02791740

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

OCc1cc(ccc1)-c1ccc(cc1)C(=O)NO

InChI:

InChI=1/C14H13NO3/c16-9-10-2-1-3-13(8-10)11-4-6-12(7-5-11)14(17)15-18/h1-8,16,18H,9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6201 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.63779	SlogP: 2.2313	Reactive groups: 0

Topological Properties
Globularity: 0.0092321	Sterimol/B1: 2.25225	Sterimol/B2: 2.45536	Sterimol/B3: 2.87476
Sterimol/B4: 6.19985	Sterimol/L: 14.9185

Surface and Volume Properties
Accessible surface: 469.058	Positive charged surface: 246.849	Negative charged surface: 211.138	Volume: 232.625
Hydrophobic surface: 283.177	Hydrophilic surface: 185.881

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.