MMsINC Database Search


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MMsINC code: MMs02492188

Type: Ionized
Formula: C₁₆H₂₁O₇-

SMILES:

O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc(ccc1C(C)C)C

InChI:

InChI=1/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)/p-1/t11-,12+,13-,14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.141 kcal/mol

Physical Properties
Molecular Weight: 325.337 g/mol	logS: -2.92097	SlogP: -0.94528	Reactive groups: 0

Topological Properties
Globularity: 0.115675	Sterimol/B1: 1.969	Sterimol/B2: 3.38079	Sterimol/B3: 3.61604
Sterimol/B4: 8.97553	Sterimol/L: 12.3512

Surface and Volume Properties
Accessible surface: 538.252	Positive charged surface: 320.506	Negative charged surface: 217.746	Volume: 297.875
Hydrophobic surface: 317.085	Hydrophilic surface: 221.167

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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:

MMs02492187
NCID-ZINC05733626