MMsINC Database Search


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MMsINC code: MMs02355221

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(\C(=N/OC(=O)c1ccccc1)\C)CC

InChI:

InChI=1/C11H13NO3/c1-3-14-9(2)12-15-11(13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7923 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.62451	SlogP: 2.2133	Reactive groups: 0

Topological Properties
Globularity: 0.0127479	Sterimol/B1: 2.37511	Sterimol/B2: 2.51451	Sterimol/B3: 3.12474
Sterimol/B4: 5.38833	Sterimol/L: 14.8113

Surface and Volume Properties
Accessible surface: 446.913	Positive charged surface: 274.28	Negative charged surface: 172.633	Volume: 204.625
Hydrophobic surface: 363.569	Hydrophilic surface: 83.344

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

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.