MMsINC Database Search


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MMsINC code: MMs02633814

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O1C(C)C(N=C1c1ccccc1)C(OC)=O

InChI:

InChI=1/C12H13NO3/c1-8-10(12(14)15-2)13-11(16-8)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5347 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.7456	SlogP: 1.3935	Reactive groups: 0

Topological Properties
Globularity: 0.0413205	Sterimol/B1: 2.36106	Sterimol/B2: 2.83368	Sterimol/B3: 3.32537
Sterimol/B4: 6.5407	Sterimol/L: 14.6514

Surface and Volume Properties
Accessible surface: 449.089	Positive charged surface: 297.708	Negative charged surface: 151.381	Volume: 213.625
Hydrophobic surface: 365.747	Hydrophilic surface: 83.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.