MMsINC Database Search


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MMsINC code: MMs02577746

Type: Ionized
Formula: C₁₃H₁₁NO₅-2

SMILES:

O=C1N(CC(C1)C(=O)[O-])Cc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H13NO5/c15-11-5-10(13(18)19)7-14(11)6-8-1-3-9(4-2-8)12(16)17/h1-4,10H,5-7H2,(H,16,17)(H,18,19)/p-2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5336 kcal/mol

Physical Properties
Molecular Weight: 261.233 g/mol	logS: -1.6984	SlogP: -1.5851	Reactive groups: 0

Topological Properties
Globularity: 0.163281	Sterimol/B1: 3.19426	Sterimol/B2: 4.01097	Sterimol/B3: 4.09095
Sterimol/B4: 5.97637	Sterimol/L: 12.9139

Surface and Volume Properties
Accessible surface: 458.283	Positive charged surface: 223.852	Negative charged surface: 234.431	Volume: 227.125
Hydrophobic surface: 235.792	Hydrophilic surface: 222.491

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

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Parent related molecule:

MMs02577745
OTAVA-ZINC01985788