MMsINC Database Search


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MMsINC code: MMs00610607

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O1CCCC1C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C12H13NO4/c14-11(10-5-2-6-17-10)13-9-4-1-3-8(7-9)12(15)16/h1,3-4,7,10H,2,5-6H2,(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)=49.0269 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -2.51184	SlogP: 0.1676	Reactive groups: 0

Topological Properties
Globularity: 0.0473579	Sterimol/B1: 2.53243	Sterimol/B2: 3.09496	Sterimol/B3: 3.23672
Sterimol/B4: 6.62028	Sterimol/L: 13.9201

Surface and Volume Properties
Accessible surface: 440.335	Positive charged surface: 253.023	Negative charged surface: 187.312	Volume: 215.375
Hydrophobic surface: 297.443	Hydrophilic surface: 142.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00610606
CHEMBRIDGE-ZINC00367879