MMsINC Database Search


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MMsINC code: MMs00721127

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)CCC

InChI:

InChI=1/C11H13NO3/c1-2-5-10(13)12-9-7-4-3-6-8(9)11(14)15/h3-4,6-7H,2,5H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0608 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.54117	SlogP: 0.7887	Reactive groups: 0

Topological Properties
Globularity: 0.0163212	Sterimol/B1: 2.37235	Sterimol/B2: 2.37246	Sterimol/B3: 4.46403
Sterimol/B4: 4.88186	Sterimol/L: 13.9485

Surface and Volume Properties
Accessible surface: 419.341	Positive charged surface: 239.512	Negative charged surface: 179.829	Volume: 199.625
Hydrophobic surface: 287.157	Hydrophilic surface: 132.184

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

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Parent related molecule:

MMs00721126
CHEMBRIDGE-ZINC02825856