MMsINC Database Search


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MMsINC code: MMs00830309

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(NCc1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C11H13NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(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)=11.1917 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.55114	SlogP: 0.0993	Reactive groups: 0

Topological Properties
Globularity: 0.0899077	Sterimol/B1: 3.19214	Sterimol/B2: 3.61794	Sterimol/B3: 3.75503
Sterimol/B4: 4.51515	Sterimol/L: 15.0817

Surface and Volume Properties
Accessible surface: 436.039	Positive charged surface: 247.255	Negative charged surface: 188.784	Volume: 200.5
Hydrophobic surface: 287.195	Hydrophilic surface: 148.844

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:

MMs00830308
CHEMDIV-ZINC00064861