MMsINC Database Search


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MMsINC code: MMs00753896

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NCC(OCC)=O

InChI:

InChI=1/C14H15NO4/c1-3-18-12(16)8-15-14(17)13-9(2)10-6-4-5-7-11(10)19-13/h4-7H,3,8H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0102 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -4.02511	SlogP: 2.03412	Reactive groups: 1

Topological Properties
Globularity: 0.00965101	Sterimol/B1: 2.37561	Sterimol/B2: 2.51226	Sterimol/B3: 4.43228
Sterimol/B4: 4.90579	Sterimol/L: 17.6096

Surface and Volume Properties
Accessible surface: 512.076	Positive charged surface: 330.907	Negative charged surface: 175.632	Volume: 249.125
Hydrophobic surface: 392.268	Hydrophilic surface: 119.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.