MMsINC Database Search


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MMsINC code: MMs02435295

Type: Ionized
Formula: C₁₃H₁₅O₇-

SMILES:

OC(Cc1ccccc1)(C(=O)C(O)C(O)CO)C(=O)[O-]

InChI:

InChI=1/C13H16O7/c14-7-9(15)10(16)11(17)13(20,12(18)19)6-8-4-2-1-3-5-8/h1-5,9-10,14-16,20H,6-7H2,(H,18,19)/p-1/t9-,10+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8297 kcal/mol

Physical Properties
Molecular Weight: 283.256 g/mol	logS: -1.19739	SlogP: -3.00673	Reactive groups: 0

Topological Properties
Globularity: 0.0767608	Sterimol/B1: 2.58545	Sterimol/B2: 3.39192	Sterimol/B3: 3.94235
Sterimol/B4: 4.553	Sterimol/L: 14.7323

Surface and Volume Properties
Accessible surface: 475.814	Positive charged surface: 260.916	Negative charged surface: 214.898	Volume: 248.625
Hydrophobic surface: 252.226	Hydrophilic surface: 223.588

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs02435294
NCID-ZINC05063675