MMsINC Database Search


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MMsINC code: MMs00065070

Type: Ionized
Formula: C₁₃H₁₄O₅-2

SMILES:

O(CC)c1ccc(cc1)C(CC(=O)[O-])(C(=O)[O-])C

InChI:

InChI=1/C13H16O5/c1-3-18-10-6-4-9(5-7-10)13(2,12(16)17)8-11(14)15/h4-7H,3,8H2,1-2H3,(H,14,15)(H,16,17)/p-2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6601 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -2.26833	SlogP: -0.7671	Reactive groups: 0

Topological Properties
Globularity: 0.0629015	Sterimol/B1: 3.63508	Sterimol/B2: 4.21205	Sterimol/B3: 4.21279
Sterimol/B4: 4.34551	Sterimol/L: 14.8735

Surface and Volume Properties
Accessible surface: 463.737	Positive charged surface: 251.509	Negative charged surface: 212.228	Volume: 234.375
Hydrophobic surface: 273.74	Hydrophilic surface: 189.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs00065069
ASINEX-ZINC00050927