MMsINC Database Search


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MMsINC code: MMs00062656

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O=C1N(CC(C1)C(OC)=O)c1ccccc1

InChI:

InChI=1/C12H13NO3/c1-16-12(15)9-7-11(14)13(8-9)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7959 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.67639	SlogP: 1.2125	Reactive groups: 0

Topological Properties
Globularity: 0.0303488	Sterimol/B1: 2.5659	Sterimol/B2: 3.59705	Sterimol/B3: 3.623
Sterimol/B4: 4.78912	Sterimol/L: 14.8903

Surface and Volume Properties
Accessible surface: 433.97	Positive charged surface: 286.273	Negative charged surface: 147.697	Volume: 210.125
Hydrophobic surface: 361.282	Hydrophilic surface: 72.688

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