MMsINC Database Search


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MMsINC code: MMs01338878

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O=C1NC(CC1)C(OCc1ccccc1)=O

InChI:

InChI=1/C12H13NO3/c14-11-7-6-10(13-11)12(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1185 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.17171	SlogP: 1.2748	Reactive groups: 0

Topological Properties
Globularity: 0.0660551	Sterimol/B1: 2.85454	Sterimol/B2: 3.49179	Sterimol/B3: 3.85973
Sterimol/B4: 4.09552	Sterimol/L: 14.6494

Surface and Volume Properties
Accessible surface: 447.712	Positive charged surface: 269.106	Negative charged surface: 178.606	Volume: 208.375
Hydrophobic surface: 331.302	Hydrophilic surface: 116.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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.