MMsINC Database Search


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MMsINC code: MMs00809978

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1ccc(N2C(=O)C3C(CC=CC3C)C2=O)cc1C(=O)[O-]

InChI:

InChI=1/C16H14ClNO4/c1-8-3-2-4-10-13(8)15(20)18(14(10)19)9-5-6-12(17)11(7-9)16(21)22/h2-3,5-8,10,13H,4H2,1H3,(H,21,22)/p-1/t8-,10+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4962 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -3.42795	SlogP: 1.4051	Reactive groups: 0

Topological Properties
Globularity: 0.0738298	Sterimol/B1: 2.65875	Sterimol/B2: 3.25544	Sterimol/B3: 3.74365
Sterimol/B4: 6.49186	Sterimol/L: 14.2758

Surface and Volume Properties
Accessible surface: 504.046	Positive charged surface: 244.265	Negative charged surface: 259.781	Volume: 277.875
Hydrophobic surface: 323.513	Hydrophilic surface: 180.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00809977
CHEMBRIDGE-ZINC04903141