MMsINC Database Search


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MMsINC code: MMs00266729

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(CCCC)c1ccc(cc1)C1(CC(=O)NC1=O)C

InChI:

InChI=1/C15H19NO3/c1-3-4-9-19-12-7-5-11(6-8-12)15(2)10-13(17)16-14(15)18/h5-8H,3-4,9-10H2,1-2H3,(H,16,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2808 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.18146	SlogP: 2.1697	Reactive groups: 0

Topological Properties
Globularity: 0.041453	Sterimol/B1: 3.27775	Sterimol/B2: 3.99279	Sterimol/B3: 4.13196
Sterimol/B4: 4.1671	Sterimol/L: 16.7681

Surface and Volume Properties
Accessible surface: 506.493	Positive charged surface: 319.848	Negative charged surface: 186.645	Volume: 258.625
Hydrophobic surface: 346.814	Hydrophilic surface: 159.679

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.