MMsINC Database Search


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MMsINC code: MMs00022320

Type: Neutral
Formula: C₁₂H₁₃NO₆

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(O)=O)C(O)=O

InChI:

InChI=1/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7617 kcal/mol

Physical Properties
Molecular Weight: 267.237 g/mol	logS: -1.48143	SlogP: 1.1071	Reactive groups: 0

Topological Properties
Globularity: 0.0554212	Sterimol/B1: 2.41087	Sterimol/B2: 4.17264	Sterimol/B3: 4.74775
Sterimol/B4: 4.94979	Sterimol/L: 14.4168

Surface and Volume Properties
Accessible surface: 499.788	Positive charged surface: 284.902	Negative charged surface: 214.886	Volume: 234.625
Hydrophobic surface: 267.24	Hydrophilic surface: 232.548

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00022321
ALFAAESAR-ZINC02004353