MMsINC Database Search


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MMsINC code: MMs03938892

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

Oc1cc(cc(O)c1)C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0375 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.57501	SlogP: 2.2942	Reactive groups: 0

Topological Properties
Globularity: 0.0667097	Sterimol/B1: 3.61169	Sterimol/B2: 3.64953	Sterimol/B3: 3.79819
Sterimol/B4: 5.27426	Sterimol/L: 14.8353

Surface and Volume Properties
Accessible surface: 480.419	Positive charged surface: 276.509	Negative charged surface: 203.91	Volume: 233.625
Hydrophobic surface: 330.022	Hydrophilic surface: 150.397

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.