MMsINC Database Search


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MMsINC code: MMs00003056

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

O(Cc1ccccc1)C(=O)NC(C(O)=O)CO

InChI:

InChI=1/C11H13NO5/c13-6-9(10(14)15)12-11(16)17-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4041 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -1.40113	SlogP: 0.6247	Reactive groups: 0

Topological Properties
Globularity: 0.0720248	Sterimol/B1: 2.69602	Sterimol/B2: 3.45556	Sterimol/B3: 4.01888
Sterimol/B4: 4.2645	Sterimol/L: 14.4947

Surface and Volume Properties
Accessible surface: 471.092	Positive charged surface: 294.168	Negative charged surface: 176.924	Volume: 216.375
Hydrophobic surface: 281.39	Hydrophilic surface: 189.702

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00003057
ACROSORGANICS-ZINC00051015