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CHEMBRIDGE-ZINC03001577

MMsINC code: MMs00750106

Type: Ionized
Formula: C₁₇H₂₁N₂O₄-

SMILES:

O=C(N\C(=C\c1ccccc1)\C(=O)NC(CC(C)C)C(=O)[O-])C

InChI:

InChI=1/C17H22N2O4/c1-11(2)9-15(17(22)23)19-16(21)14(18-12(3)20)10-13-7-5-4-6-8-13/h4-8,10-11,15H,9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/p-1/b14-10-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4181 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -4.09802	SlogP: 0.4444	Reactive groups: 0

Topological Properties
Globularity: 0.146357	Sterimol/B1: 2.26499	Sterimol/B2: 3.96196	Sterimol/B3: 5.75311
Sterimol/B4: 7.0059	Sterimol/L: 15.7197

Surface and Volume Properties
Accessible surface: 590.597	Positive charged surface: 349.441	Negative charged surface: 241.157	Volume: 313.25
Hydrophobic surface: 426.33	Hydrophilic surface: 164.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00750105
CHEMBRIDGE-ZINC03001577