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MMsINC code: MMs00001273

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

O(C)c1cc(ccc1OC)C(N)C(O)=O

InChI:

InChI=1/C10H13NO4/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2371 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -1.1464	SlogP: 0.8837	Reactive groups: 0

Topological Properties
Globularity: 0.146042	Sterimol/B1: 2.3766	Sterimol/B2: 3.52198	Sterimol/B3: 3.92914
Sterimol/B4: 7.18474	Sterimol/L: 11.6154

Surface and Volume Properties
Accessible surface: 425.491	Positive charged surface: 313.198	Negative charged surface: 112.292	Volume: 195.875
Hydrophobic surface: 261.885	Hydrophilic surface: 163.606

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00001274
ACDBLOCKS-ZINC03676817