MMsINC Database Search


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MMsINC code: MMs02768905

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)Nc1ccccc1)C(O)=O

InChI:

InChI=1/C16H16N2O4/c19-13-8-6-11(7-9-13)10-14(15(20)21)18-16(22)17-12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H,20,21)(H2,17,18,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5807 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.89145	SlogP: 2.20957	Reactive groups: 0

Topological Properties
Globularity: 0.0908803	Sterimol/B1: 3.13223	Sterimol/B2: 4.14826	Sterimol/B3: 4.54999
Sterimol/B4: 7.39898	Sterimol/L: 14.355

Surface and Volume Properties
Accessible surface: 541.067	Positive charged surface: 312.8	Negative charged surface: 228.266	Volume: 280.75
Hydrophobic surface: 358.893	Hydrophilic surface: 182.174

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02768906
PUBCHEM-ZINC01095635