MMsINC Database Search


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MMsINC code: MMs00338424

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(OC)=O

InChI:

InChI=1/C12H13NO4/c1-8-3-4-10-9(5-8)13(6-12(15)16-2)11(14)7-17-10/h3-5H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.211 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.56229	SlogP: 0.89342	Reactive groups: 1

Topological Properties
Globularity: 0.132783	Sterimol/B1: 2.18086	Sterimol/B2: 2.96097	Sterimol/B3: 3.57895
Sterimol/B4: 8.29992	Sterimol/L: 12.1248

Surface and Volume Properties
Accessible surface: 441.742	Positive charged surface: 301.252	Negative charged surface: 140.491	Volume: 216.75
Hydrophobic surface: 352.204	Hydrophilic surface: 89.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.