MMsINC Database Search


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MMsINC code: MMs02764795

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

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

InChI:

InChI=1/C12H15NO3/c1-3-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2663 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.74294	SlogP: 1.0347	Reactive groups: 0

Topological Properties
Globularity: 0.0572983	Sterimol/B1: 2.27172	Sterimol/B2: 4.14001	Sterimol/B3: 4.27519
Sterimol/B4: 5.14268	Sterimol/L: 13.8202

Surface and Volume Properties
Accessible surface: 436.188	Positive charged surface: 246.192	Negative charged surface: 189.996	Volume: 214.25
Hydrophobic surface: 297.592	Hydrophilic surface: 138.596

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:

MMs02764794
PUBCHEM-ZINC01074956