MMsINC Database Search


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MMsINC code: MMs03937237

Type: Ionized
Formula: C₁₀H₁₀NO₅-

SMILES:

o1ncc2CC(C(O)=O)C(Cc12)(C(=O)[O-])C

InChI:

InChI=1/C10H11NO5/c1-10(9(14)15)3-7-5(4-11-16-7)2-6(10)8(12)13/h4,6H,2-3H2,1H3,(H,12,13)(H,14,15)/p-1/t6-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0394 kcal/mol

Physical Properties
Molecular Weight: 224.192 g/mol	logS: -0.36991	SlogP: -0.76986	Reactive groups: 0

Topological Properties
Globularity: 0.25593	Sterimol/B1: 2.07925	Sterimol/B2: 3.51626	Sterimol/B3: 4.77374
Sterimol/B4: 5.2951	Sterimol/L: 10.3208

Surface and Volume Properties
Accessible surface: 376.87	Positive charged surface: 204.832	Negative charged surface: 172.038	Volume: 188.75
Hydrophobic surface: 187.506	Hydrophilic surface: 189.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03937236
SPECS-ZINC04114323