MMsINC Database Search


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MMsINC code: MMs03293255

Type: Ionized
Formula: C₁₄H₁₄NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])C1CCC=CC1

InChI:

InChI=1/C14H15NO3/c16-13(10-4-2-1-3-5-10)15-12-8-6-11(7-9-12)14(17)18/h1-2,6-10H,3-5H2,(H,15,16)(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2827 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -2.50702	SlogP: 1.3449	Reactive groups: 0

Topological Properties
Globularity: 0.0416027	Sterimol/B1: 2.45875	Sterimol/B2: 2.90812	Sterimol/B3: 3.5214
Sterimol/B4: 4.72602	Sterimol/L: 15.8311

Surface and Volume Properties
Accessible surface: 471.183	Positive charged surface: 264.397	Negative charged surface: 206.786	Volume: 236.75
Hydrophobic surface: 313.502	Hydrophilic surface: 157.681

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

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Parent related molecule:

MMs03293254
PUBCHEM-ZINC05513388