MMsINC Database Search


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MMsINC code: MMs00994990

Type: Ionized
Formula: C₁₇H₁₀ClN₂O₅-

SMILES:

Clc1cc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)c(cc1)C(=O)[O-]

InChI:

InChI=1/C17H11ClN2O5/c18-9-5-6-12(17(24)25)13(7-9)19-14(21)8-20-15(22)10-3-1-2-4-11(10)16(20)23/h1-7H,8H2,(H,19,21)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2157 kcal/mol

Physical Properties
Molecular Weight: 357.729 g/mol	logS: -4.8953	SlogP: 0.9382	Reactive groups: 0

Topological Properties
Globularity: 0.068519	Sterimol/B1: 3.06573	Sterimol/B2: 5.17665	Sterimol/B3: 5.2572
Sterimol/B4: 5.37978	Sterimol/L: 16.3662

Surface and Volume Properties
Accessible surface: 562.163	Positive charged surface: 236.588	Negative charged surface: 325.575	Volume: 296.5
Hydrophobic surface: 372.198	Hydrophilic surface: 189.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00994989
CHEMDIV-ZINC05198087