MMsINC Database Search


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MMsINC code: MMs02457297

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O=C(NC1CCCc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C12H13NO3/c14-11(12(15)16)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.993 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -2.68816	SlogP: 0.02557	Reactive groups: 0

Topological Properties
Globularity: 0.085561	Sterimol/B1: 3.03525	Sterimol/B2: 3.19655	Sterimol/B3: 3.22303
Sterimol/B4: 6.90749	Sterimol/L: 12.6542

Surface and Volume Properties
Accessible surface: 419.055	Positive charged surface: 230.964	Negative charged surface: 188.091	Volume: 205.625
Hydrophobic surface: 281.567	Hydrophilic surface: 137.488

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:

MMs02457296
NCID-ZINC05385327