MMsINC Database Search


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MMsINC code: MMs01534605

Type: Ionized
Formula: C₁₀H₁₃O₇-

SMILES:

o1c(C)c(cc1C(O)C(O)C(O)CO)C(=O)[O-]

InChI:

InChI=1/C10H14O7/c1-4-5(10(15)16)2-7(17-4)9(14)8(13)6(12)3-11/h2,6,8-9,11-14H,3H2,1H3,(H,15,16)/p-1/t6-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3743 kcal/mol

Physical Properties
Molecular Weight: 245.207 g/mol	logS: -0.84309	SlogP: -2.20548	Reactive groups: 0

Topological Properties
Globularity: 0.0958527	Sterimol/B1: 2.34706	Sterimol/B2: 3.49308	Sterimol/B3: 3.83425
Sterimol/B4: 6.2152	Sterimol/L: 14.0559

Surface and Volume Properties
Accessible surface: 434.493	Positive charged surface: 247.842	Negative charged surface: 186.651	Volume: 205.5
Hydrophobic surface: 211.322	Hydrophilic surface: 223.171

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs01534604
ENAMINE-ZINC04206968