MMsINC Database Search


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MMsINC code: MMs03345131

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

Oc1cc(ccc1O)CCNC(=O)c1ccccc1C(=O)N

InChI:

InChI=1/C16H16N2O4/c17-15(21)11-3-1-2-4-12(11)16(22)18-8-7-10-5-6-13(19)14(20)9-10/h1-6,9,19-20H,7-8H2,(H2,17,21)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3133 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.8886	SlogP: 1.16917	Reactive groups: 0

Topological Properties
Globularity: 0.0558754	Sterimol/B1: 3.36955	Sterimol/B2: 3.86849	Sterimol/B3: 3.9084
Sterimol/B4: 6.49858	Sterimol/L: 17.0542

Surface and Volume Properties
Accessible surface: 551.115	Positive charged surface: 340.534	Negative charged surface: 210.58	Volume: 278.25
Hydrophobic surface: 328.879	Hydrophilic surface: 222.236

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.