MMsINC Database Search


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MMsINC code: MMs02142359

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1NCCCCC1NC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C14H16N2O4/c17-12(9-5-1-2-6-10(9)14(19)20)16-11-7-3-4-8-15-13(11)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,18)(H,16,17)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4513 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.42713	SlogP: 0.7833	Reactive groups: 0

Topological Properties
Globularity: 0.0878481	Sterimol/B1: 2.51495	Sterimol/B2: 3.54339	Sterimol/B3: 3.60828
Sterimol/B4: 7.2521	Sterimol/L: 14.4193

Surface and Volume Properties
Accessible surface: 488.417	Positive charged surface: 319.843	Negative charged surface: 168.574	Volume: 251.125
Hydrophobic surface: 317.775	Hydrophilic surface: 170.642

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02142360
MAYBRIDGE-ZINC00153314