MMsINC Database Search


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MMsINC code: MMs00534790

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(CCNC(=O)c1ccccc1O)c1ccccc1

InChI:

InChI=1/C15H15NO3/c17-14-9-5-4-8-13(14)15(18)16-10-11-19-12-6-2-1-3-7-12/h1-9,17H,10-11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2781 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.01378	SlogP: 2.201	Reactive groups: 0

Topological Properties
Globularity: 0.050534	Sterimol/B1: 3.15164	Sterimol/B2: 3.43302	Sterimol/B3: 3.54013
Sterimol/B4: 5.55837	Sterimol/L: 16.0191

Surface and Volume Properties
Accessible surface: 512.318	Positive charged surface: 308.49	Negative charged surface: 203.828	Volume: 251.375
Hydrophobic surface: 429.644	Hydrophilic surface: 82.674

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.