MMsINC Database Search


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MMsINC code: MMs02118171

Type: Ionized
Formula: C₁₅H₁₀ClNO₄-2

SMILES:

Clc1ccc(cc1)-c1n2c(CCC2)c(C(=O)[O-])c1C(=O)[O-]

InChI:

InChI=1/C15H12ClNO4/c16-9-5-3-8(4-6-9)13-12(15(20)21)11(14(18)19)10-2-1-7-17(10)13/h3-6H,1-2,7H2,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9693 kcal/mol

Physical Properties
Molecular Weight: 303.701 g/mol	logS: -3.84984	SlogP: 0.74807	Reactive groups: 0

Topological Properties
Globularity: 0.106605	Sterimol/B1: 2.25371	Sterimol/B2: 4.24359	Sterimol/B3: 4.53834
Sterimol/B4: 5.45736	Sterimol/L: 14.0475

Surface and Volume Properties
Accessible surface: 488.27	Positive charged surface: 216.308	Negative charged surface: 271.962	Volume: 257.25
Hydrophobic surface: 320.696	Hydrophilic surface: 167.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

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Parent related molecule:

MMs02118170
KEYORGANICS-ZINC04041230