MMsINC Database Search


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MMsINC code: MMs02307394

Type: Ionized
Formula: C₁₁H₁₁NO₆-2

SMILES:

O(C(=O)c1c(c[nH]c1C(=O)[O-])CCC(=O)[O-])CC

InChI:

InChI=1/C11H13NO6/c1-2-18-11(17)8-6(3-4-7(13)14)5-12-9(8)10(15)16/h5,12H,2-4H2,1H3,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8936 kcal/mol

Physical Properties
Molecular Weight: 253.21 g/mol	logS: -1.09305	SlogP: -1.76263	Reactive groups: 0

Topological Properties
Globularity: 0.0938192	Sterimol/B1: 2.45255	Sterimol/B2: 2.71016	Sterimol/B3: 4.39109
Sterimol/B4: 7.24603	Sterimol/L: 12.8184

Surface and Volume Properties
Accessible surface: 454.976	Positive charged surface: 242.469	Negative charged surface: 212.507	Volume: 217.5
Hydrophobic surface: 182.643	Hydrophilic surface: 272.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02307393
NCID-ZINC01671398