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MMsINC code: MMs02507633

Type: Ionized
Formula: C₁₆H₂₁N₂O₄-

SMILES:

O=C([O-])C1[NH+](CCC1)CCNC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H22N2O4/c19-15(20)13(11-12-5-2-1-3-6-12)17-8-10-18-9-4-7-14(18)16(21)22/h1-3,5-6,13-14,17H,4,7-11H2,(H,19,20)(H,21,22)/p-1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7802 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -2.12531	SlogP: -3.26563	Reactive groups: 0

Topological Properties
Globularity: 0.13132	Sterimol/B1: 2.51535	Sterimol/B2: 3.89789	Sterimol/B3: 4.41647
Sterimol/B4: 8.41083	Sterimol/L: 13.9837

Surface and Volume Properties
Accessible surface: 558.325	Positive charged surface: 329.591	Negative charged surface: 228.733	Volume: 298.125
Hydrophobic surface: 384.479	Hydrophilic surface: 173.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02507632
NCID-ZINC05850031