MMsINC Database Search


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MMsINC code: MMs02549538

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C10H13NO3/c1-7(10(12)13)11-8-3-5-9(14-2)6-4-8/h3-7,11H,1-2H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8967 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.55477	SlogP: 1.5802	Reactive groups: 0

Topological Properties
Globularity: 0.0617547	Sterimol/B1: 2.18174	Sterimol/B2: 2.36669	Sterimol/B3: 3.92346
Sterimol/B4: 5.33475	Sterimol/L: 13.8869

Surface and Volume Properties
Accessible surface: 400.204	Positive charged surface: 270.143	Negative charged surface: 130.06	Volume: 189.25
Hydrophobic surface: 265.355	Hydrophilic surface: 134.849

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

MMs02549539
OAKWOOD-ZINC04244830