MMsINC Database Search


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MMsINC code: MMs02261039

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O=C1c2c(CN3C1(CCC3=O)CCC(=O)C)cccc2

InChI:

InChI=1/C16H17NO3/c1-11(18)6-8-16-9-7-14(19)17(16)10-12-4-2-3-5-13(12)15(16)20/h2-5H,6-10H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5839 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.5337	SlogP: 2.3797	Reactive groups: 1

Topological Properties
Globularity: 0.204976	Sterimol/B1: 2.44717	Sterimol/B2: 3.46228	Sterimol/B3: 4.40361
Sterimol/B4: 7.80875	Sterimol/L: 12.8706

Surface and Volume Properties
Accessible surface: 483.274	Positive charged surface: 286.608	Negative charged surface: 196.665	Volume: 261.375
Hydrophobic surface: 375.911	Hydrophilic surface: 107.363

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.