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MMsINC code: MMs03806894

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

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

InChI:

InChI=1/C12H15NO5/c14-7-6-10(11(15)16)13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7567 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -1.6029	SlogP: 1.0148	Reactive groups: 0

Topological Properties
Globularity: 0.0555567	Sterimol/B1: 2.38773	Sterimol/B2: 4.17036	Sterimol/B3: 4.45296
Sterimol/B4: 5.19773	Sterimol/L: 14.4032

Surface and Volume Properties
Accessible surface: 500.734	Positive charged surface: 311.068	Negative charged surface: 189.667	Volume: 232.5
Hydrophobic surface: 304.794	Hydrophilic surface: 195.94

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

MMs03806895
PUBCHEM-ZINC06580123