MMsINC Database Search


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MMsINC code: MMs02666293

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(Nc1ccccc1CCC(=O)[O-])C

InChI:

InChI=1/C11H13NO3/c1-8(13)12-10-5-3-2-4-9(10)6-7-11(14)15/h2-5H,6-7H2,1H3,(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)=8.16367 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.76757	SlogP: 0.32747	Reactive groups: 0

Topological Properties
Globularity: 0.0917537	Sterimol/B1: 2.92528	Sterimol/B2: 3.499	Sterimol/B3: 3.6074
Sterimol/B4: 6.27878	Sterimol/L: 11.3462

Surface and Volume Properties
Accessible surface: 400.219	Positive charged surface: 229.439	Negative charged surface: 170.78	Volume: 197.375
Hydrophobic surface: 292.228	Hydrophilic surface: 107.991

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:

MMs02666292
PUBCHEM-ZINC00373292