MMsINC Database Search


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MMsINC code: MMs00540801

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

O=C([O-])C(NC=O)Cc1ccccc1

InChI:

InChI=1/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8882 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -1.74505	SlogP: -0.90643	Reactive groups: 0

Topological Properties
Globularity: 0.201686	Sterimol/B1: 3.44081	Sterimol/B2: 3.70992	Sterimol/B3: 3.98066
Sterimol/B4: 4.46314	Sterimol/L: 11.5845

Surface and Volume Properties
Accessible surface: 375.322	Positive charged surface: 212.458	Negative charged surface: 162.864	Volume: 183
Hydrophobic surface: 229.578	Hydrophilic surface: 145.744

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

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:

MMs00540800
CHEMBLOCK-ZINC03894629