MMsINC Database Search


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MMsINC code: MMs00107754

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O1CCN(CC1)C(=O)c1cc2OCOc2cc1

InChI:

InChI=1/C12H13NO4/c14-12(13-3-5-15-6-4-13)9-1-2-10-11(7-9)17-8-16-10/h1-2,7H,3-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7812 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.6716	SlogP: 0.8877	Reactive groups: 0

Topological Properties
Globularity: 0.114998	Sterimol/B1: 2.097	Sterimol/B2: 3.17219	Sterimol/B3: 4.65495
Sterimol/B4: 4.69266	Sterimol/L: 13.8229

Surface and Volume Properties
Accessible surface: 430.867	Positive charged surface: 317.85	Negative charged surface: 113.017	Volume: 211.25
Hydrophobic surface: 327.159	Hydrophilic surface: 103.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.