MMsINC Database Search


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MMsINC code: MMs00920115

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

o1nc(cc1-c1cc(O)ccc1)C(=O)NCCCC

InChI:

InChI=1/C14H16N2O3/c1-2-3-7-15-14(18)12-9-13(19-16-12)10-5-4-6-11(17)8-10/h4-6,8-9,17H,2-3,7H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5435 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.40771	SlogP: 2.5771	Reactive groups: 0

Topological Properties
Globularity: 0.00817309	Sterimol/B1: 2.4024	Sterimol/B2: 2.44458	Sterimol/B3: 3.13995
Sterimol/B4: 4.60321	Sterimol/L: 18.7438

Surface and Volume Properties
Accessible surface: 522.933	Positive charged surface: 325.033	Negative charged surface: 197.9	Volume: 250.125
Hydrophobic surface: 364.03	Hydrophilic surface: 158.903

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.