MMsINC Database Search


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MMsINC code: MMs02637684

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C11H13NO4/c1-7(11(14)15)12-10(13)8-3-5-9(16-2)6-4-8/h3-7H,1-2H3,(H,12,13)(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3937 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.90444	SlogP: 0.8981	Reactive groups: 0

Topological Properties
Globularity: 0.0425169	Sterimol/B1: 2.22799	Sterimol/B2: 3.75156	Sterimol/B3: 3.75525
Sterimol/B4: 4.47443	Sterimol/L: 14.6446

Surface and Volume Properties
Accessible surface: 438.167	Positive charged surface: 277.127	Negative charged surface: 161.04	Volume: 208.75
Hydrophobic surface: 279.464	Hydrophilic surface: 158.703

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02637685
PUBCHEM-ZINC00187600