MMsINC Database Search


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MMsINC code: MMs01085036

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(CC(=O)NCC(=O)[O-])c1c(cccc1C)C

InChI:

InChI=1/C12H15NO4/c1-8-4-3-5-9(2)12(8)17-7-10(14)13-6-11(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6576 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -2.18506	SlogP: -0.45166	Reactive groups: 0

Topological Properties
Globularity: 0.0788756	Sterimol/B1: 2.26254	Sterimol/B2: 3.21428	Sterimol/B3: 4.44575
Sterimol/B4: 7.36126	Sterimol/L: 14.9773

Surface and Volume Properties
Accessible surface: 468.109	Positive charged surface: 265.046	Negative charged surface: 203.063	Volume: 225.625
Hydrophobic surface: 318.775	Hydrophilic surface: 149.334

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

search links for this molecule:

Parent related molecule:

MMs01085035
CHEMSTAR-ZINC03161243