MMsINC Database Search


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MMsINC code: MMs00005216

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8779 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.93088	SlogP: 1.6523	Reactive groups: 0

Topological Properties
Globularity: 0.0605963	Sterimol/B1: 2.23338	Sterimol/B2: 2.97283	Sterimol/B3: 3.58465
Sterimol/B4: 5.04982	Sterimol/L: 15.0226

Surface and Volume Properties
Accessible surface: 457.83	Positive charged surface: 275.862	Negative charged surface: 181.969	Volume: 209.125
Hydrophobic surface: 281.178	Hydrophilic surface: 176.652

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00005217
ACROSORGANICS-ZINC00155678