MMsINC Database Search


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MMsINC code: MMs00468761

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

OC1(CCCC)C(=O)c2c(N(CCCC)C1=O)cccc2

InChI:

InChI=1/C17H23NO3/c1-3-5-11-17(21)15(19)13-9-7-8-10-14(13)18(16(17)20)12-6-4-2/h7-10,21H,3-6,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4865 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -4.33581	SlogP: 2.9373	Reactive groups: 0

Topological Properties
Globularity: 0.164769	Sterimol/B1: 2.40976	Sterimol/B2: 3.12544	Sterimol/B3: 6.01987
Sterimol/B4: 7.493	Sterimol/L: 14.7336

Surface and Volume Properties
Accessible surface: 544.384	Positive charged surface: 364.061	Negative charged surface: 180.324	Volume: 293.5
Hydrophobic surface: 412.552	Hydrophilic surface: 131.832

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.