MMsINC Database Search


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MMsINC code: MMs02445785

Type: Ionized
Formula: C₁₃H₁₄NO₆-

SMILES:

O1N(C(=O)c2ccccc2)C(C)C(O)C(O)C1C(=O)[O-]

InChI:

InChI=1/C13H15NO6/c1-7-9(15)10(16)11(13(18)19)20-14(7)12(17)8-5-3-2-4-6-8/h2-7,9-11,15-16H,1H3,(H,18,19)/p-1/t7-,9+,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4451 kcal/mol

Physical Properties
Molecular Weight: 280.256 g/mol	logS: -2.00684	SlogP: -1.6972	Reactive groups: 1

Topological Properties
Globularity: 0.0890393	Sterimol/B1: 2.271	Sterimol/B2: 2.35543	Sterimol/B3: 4.30223
Sterimol/B4: 7.57511	Sterimol/L: 13.0421

Surface and Volume Properties
Accessible surface: 457.363	Positive charged surface: 250.203	Negative charged surface: 207.161	Volume: 245.5
Hydrophobic surface: 262.147	Hydrophilic surface: 195.216

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs02445784
NCID-ZINC05179359