MMsINC Database Search


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MMsINC code: MMs02954141

Type: Ionized
Formula: C₂₀H₁₀ClN₂O₅-

SMILES:

Clc1cc([N+](=O)[O-])ccc1-c1oc(cc1)\C=C(\C#N)/c1ccc(cc1)C(=O)
[O-]

InChI:

InChI=1/C20H11ClN2O5/c21-18-10-15(23(26)27)5-7-17(18)19-8-6-16(28-19)9-14(11-22)12-1-3-13(4-2-12)20(24)25/h1-10H,(H,24,25)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6984 kcal/mol

Physical Properties
Molecular Weight: 393.762 g/mol	logS: -7.92024	SlogP: 3.93588	Reactive groups: 0

Topological Properties
Globularity: 0.0388874	Sterimol/B1: 2.53441	Sterimol/B2: 3.94905	Sterimol/B3: 4.53199
Sterimol/B4: 6.14579	Sterimol/L: 19.684

Surface and Volume Properties
Accessible surface: 618.268	Positive charged surface: 229.672	Negative charged surface: 388.597	Volume: 333.875
Hydrophobic surface: 393.824	Hydrophilic surface: 224.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02954140
PUBCHEM-ZINC02886350