MMsINC Database Search


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MMsINC code: MMs00107689

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

Oc1ccc(N2CC(CC2=O)C(OC)=O)cc1

InChI:

InChI=1/C12H13NO4/c1-17-12(16)8-6-11(15)13(7-8)9-2-4-10(14)5-3-9/h2-5,8,14H,6-7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0021 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.31444	SlogP: 0.9181	Reactive groups: 0

Topological Properties
Globularity: 0.0254588	Sterimol/B1: 2.56924	Sterimol/B2: 3.45192	Sterimol/B3: 3.48804
Sterimol/B4: 4.91873	Sterimol/L: 15.4731

Surface and Volume Properties
Accessible surface: 446.777	Positive charged surface: 300.051	Negative charged surface: 146.726	Volume: 214.875
Hydrophobic surface: 319.191	Hydrophilic surface: 127.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.