MMsINC Database Search


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MMsINC code: MMs00844999

Type: Ionized
Formula: C₁₆H₁₁ClNO₅-

SMILES:

Clc1cc(NC(=O)c2ccc(OC(=O)C)cc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C16H12ClNO5/c1-9(19)23-12-5-2-10(3-6-12)15(20)18-14-8-11(17)4-7-13(14)16(21)22/h2-8H,1H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6688 kcal/mol

Physical Properties
Molecular Weight: 332.719 g/mol	logS: -4.67253	SlogP: 1.8811	Reactive groups: 0

Topological Properties
Globularity: 0.0173427	Sterimol/B1: 3.14382	Sterimol/B2: 3.17357	Sterimol/B3: 4.77706
Sterimol/B4: 5.28415	Sterimol/L: 17.4159

Surface and Volume Properties
Accessible surface: 551.662	Positive charged surface: 239.902	Negative charged surface: 311.76	Volume: 284.125
Hydrophobic surface: 401.955	Hydrophilic surface: 149.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00844998
CHEMDIV-ZINC00237464