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CHEMBRIDGE-ZINC03001597

MMsINC code: MMs00750120

Type: Ionized
Formula: C₁₆H₁₆FN₂O₄-

SMILES:

Fc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C16H17FN2O4/c1-10(20)18-13(9-11-4-6-12(17)7-5-11)15(21)19-8-2-3-14(19)16(22)23/h4-7,9,14H,2-3,8H2,1H3,(H,18,20)(H,22,23)/p-1/b13-9+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6076 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 319.312 g/mol	logS: -3.27997	SlogP: 0.0436	Reactive groups: 0

Topological Properties
Globularity: 0.246277	Sterimol/B1: 2.77086	Sterimol/B2: 3.95948	Sterimol/B3: 4.59805
Sterimol/B4: 7.17947	Sterimol/L: 14.0649

Surface and Volume Properties
Accessible surface: 521.846	Positive charged surface: 292.538	Negative charged surface: 229.308	Volume: 286.625
Hydrophobic surface: 390.706	Hydrophilic surface: 131.14

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00750119
CHEMBRIDGE-ZINC03001597