MMsINC Database Search


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MMsINC code: MMs02383005

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O=C([O-])c1ccc(cc1)CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C10H11NO4/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(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)=27.1217 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.57302	SlogP: -3.04703	Reactive groups: 0

Topological Properties
Globularity: 0.122946	Sterimol/B1: 2.4308	Sterimol/B2: 2.98027	Sterimol/B3: 3.78618
Sterimol/B4: 4.81327	Sterimol/L: 12.755

Surface and Volume Properties
Accessible surface: 394.043	Positive charged surface: 197.579	Negative charged surface: 196.463	Volume: 184.5
Hydrophobic surface: 169.294	Hydrophilic surface: 224.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02383004
NCID-ZINC04202287