MMsINC Database Search


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MMsINC code: MMs02792283

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(CC)c1ccc(cc1)-c1ccc(cc1)C(=O)NO

InChI:

InChI=1/C15H15NO3/c1-2-19-14-9-7-12(8-10-14)11-3-5-13(6-4-11)15(17)16-18/h3-10,18H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7446 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -4.24436	SlogP: 2.8713	Reactive groups: 0

Topological Properties
Globularity: 0.00476069	Sterimol/B1: 2.37465	Sterimol/B2: 2.37641	Sterimol/B3: 4.10594
Sterimol/B4: 4.1066	Sterimol/L: 18.2399

Surface and Volume Properties
Accessible surface: 501.283	Positive charged surface: 274.132	Negative charged surface: 215.786	Volume: 252.125
Hydrophobic surface: 348.051	Hydrophilic surface: 153.232

Pharmacophoric Properties
Hydrogen bond donors: 2	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.