MMsINC Database Search


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MMsINC code: MMs03320097

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC1c2c(ccc(O)c2)C(N(C1)C)C(O)=O

InChI:

InChI=1/C11H13NO4/c1-12-5-9(14)8-4-6(13)2-3-7(8)10(12)11(15)16/h2-4,9-10,13-14H,5H2,1H3,(H,15,16)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8105 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -0.81008	SlogP: 0.6877	Reactive groups: 0

Topological Properties
Globularity: 0.0707764	Sterimol/B1: 2.94579	Sterimol/B2: 2.97129	Sterimol/B3: 4.51525
Sterimol/B4: 5.55393	Sterimol/L: 11.5125

Surface and Volume Properties
Accessible surface: 400.848	Positive charged surface: 273.605	Negative charged surface: 127.243	Volume: 198.625
Hydrophobic surface: 228.381	Hydrophilic surface: 172.467

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.