MMsINC Database Search


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MMsINC code: MMs03539691

Type: Ionized
Formula: C₁₀H₁₂NO₄-

SMILES:

OC(CCc1ccc(nc1)C(=O)[O-])CO

InChI:

InChI=1/C10H13NO4/c12-6-8(13)3-1-7-2-4-9(10(14)15)11-5-7/h2,4-5,8,12-13H,1,3,6H2,(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0631 kcal/mol

Physical Properties
Molecular Weight: 210.209 g/mol	logS: -0.34123	SlogP: -1.26913	Reactive groups: 0

Topological Properties
Globularity: 0.0792976	Sterimol/B1: 2.4419	Sterimol/B2: 3.20427	Sterimol/B3: 3.44461
Sterimol/B4: 4.6523	Sterimol/L: 14.3666

Surface and Volume Properties
Accessible surface: 414.63	Positive charged surface: 250.986	Negative charged surface: 163.645	Volume: 193.625
Hydrophobic surface: 226.326	Hydrophilic surface: 188.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03539690
PUBCHEM-ZINC06093461