MMsINC Database Search


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MMsINC code: MMs02302792

Type: Ionized
Formula: C₁₂H₁₄NO₅-

SMILES:

Oc1ccc(cc1)CC([NH2+]CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H15NO5/c14-9-3-1-8(2-4-9)7-10(12(17)18)13-6-5-11(15)16/h1-4,10,13-14H,5-7H2,(H,15,16)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3252 kcal/mol

Physical Properties
Molecular Weight: 252.246 g/mol	logS: -1.19501	SlogP: -3.24343	Reactive groups: 0

Topological Properties
Globularity: 0.224844	Sterimol/B1: 2.45344	Sterimol/B2: 4.90732	Sterimol/B3: 5.07076
Sterimol/B4: 6.69174	Sterimol/L: 11.2182

Surface and Volume Properties
Accessible surface: 454.333	Positive charged surface: 240.122	Negative charged surface: 214.211	Volume: 229.75
Hydrophobic surface: 218.271	Hydrophilic surface: 236.062

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

MMs02302791
NCID-ZINC01666605