MMsINC Database Search


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MMsINC code: MMs02658015

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

OCC(NC=O)C(=O)c1ccccc1

InChI:

InChI=1/C10H11NO3/c12-6-9(11-7-13)10(14)8-4-2-1-3-5-8/h1-5,7,9,12H,6H2,(H,11,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7085 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.5561	SlogP: -0.0238	Reactive groups: 0

Topological Properties
Globularity: 0.151825	Sterimol/B1: 3.0476	Sterimol/B2: 3.42691	Sterimol/B3: 4.34164
Sterimol/B4: 4.57712	Sterimol/L: 12.2297

Surface and Volume Properties
Accessible surface: 390.539	Positive charged surface: 239.534	Negative charged surface: 151.004	Volume: 184.125
Hydrophobic surface: 239.134	Hydrophilic surface: 151.405

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.