MMsINC Database Search


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MMsINC code: MMs03882211

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

Oc1cc(ccc1O)CCNC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8774 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.63648	SlogP: 2.07027	Reactive groups: 0

Topological Properties
Globularity: 0.0566738	Sterimol/B1: 3.41185	Sterimol/B2: 3.7974	Sterimol/B3: 3.95133
Sterimol/B4: 4.22022	Sterimol/L: 17.201

Surface and Volume Properties
Accessible surface: 504.898	Positive charged surface: 297.627	Negative charged surface: 207.271	Volume: 249.125
Hydrophobic surface: 364.993	Hydrophilic surface: 139.905

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.