MMsINC Database Search


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MMsINC code: MMs00940939

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O1c2c(N(CC(OCC)=O)C(=O)C1CC)cc(cc2)C

InChI:

InChI=1/C15H19NO4/c1-4-12-15(18)16(9-14(17)19-5-2)11-8-10(3)6-7-13(11)20-12/h6-8,12H,4-5,9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3679 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -3.41848	SlogP: 2.06212	Reactive groups: 1

Topological Properties
Globularity: 0.1208	Sterimol/B1: 2.3252	Sterimol/B2: 2.54571	Sterimol/B3: 4.99378
Sterimol/B4: 8.99265	Sterimol/L: 13.4594

Surface and Volume Properties
Accessible surface: 521.527	Positive charged surface: 350.368	Negative charged surface: 171.16	Volume: 268.125
Hydrophobic surface: 397.155	Hydrophilic surface: 124.372

Pharmacophoric Properties
Hydrogen bond donors: 0	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.