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ENAMINE-ZINC05938471

MMsINC code: MMs01647517

Type: Ionized
Formula: C₂₂H₁₆ClN₂O₄-

SMILES:

Clc1ccc(cc1[N+](=O)[O-])\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O
-])C

InChI:

InChI=1/C22H17ClN2O4/c1-12-8-14(10-13-6-7-17(23)19(11-13)25(28)29)21-16(9-12)20(22(26)27)15-4-2-3-5-18(15)24-21/h2-7,10-12H,8-9H2,1H3,(H,26,27)/p-1/b14-10+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6855 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.833 g/mol	logS: -7.23381	SlogP: 4.28277	Reactive groups: 0

Topological Properties
Globularity: 0.0776005	Sterimol/B1: 2.17257	Sterimol/B2: 4.24313	Sterimol/B3: 4.411
Sterimol/B4: 9.66416	Sterimol/L: 17.3632

Surface and Volume Properties
Accessible surface: 635.533	Positive charged surface: 277.728	Negative charged surface: 352.665	Volume: 359.25
Hydrophobic surface: 446.512	Hydrophilic surface: 189.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01647516
ENAMINE-ZINC05938471