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NCID-ZINC01647588

MMsINC code: MMs02288039

Type: Ionized
Formula: C₁₈H₁₉N₂O₄-

SMILES:

O=C([O-])C(NCc1ccccc1)C([NH2+]Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H20N2O4/c21-17(22)15(19-11-13-7-3-1-4-8-13)16(18(23)24)20-12-14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2,(H,21,22)(H,23,24)/p-1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0095 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 327.36 g/mol	logS: -3.14841	SlogP: -1.6904	Reactive groups: 0

Topological Properties
Globularity: 0.0702308	Sterimol/B1: 3.47061	Sterimol/B2: 3.72937	Sterimol/B3: 4.12456
Sterimol/B4: 4.83075	Sterimol/L: 18.56

Surface and Volume Properties
Accessible surface: 578.488	Positive charged surface: 310.22	Negative charged surface: 268.268	Volume: 312.875
Hydrophobic surface: 433.022	Hydrophilic surface: 145.466

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

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Parent related molecule:

MMs02288038
NCID-ZINC01647588