MMsINC Database Search


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MMsINC code: MMs03252562

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

OC(=O)C(NC1CCCCC1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H23NO3/c1-12-7-9-13(10-8-12)16(19)11-15(17(20)21)18-14-5-3-2-4-6-14/h7-10,14-15,18H,2-6,11H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7929 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.27955	SlogP: 2.94332	Reactive groups: 0

Topological Properties
Globularity: 0.0525907	Sterimol/B1: 3.17165	Sterimol/B2: 3.21561	Sterimol/B3: 3.57322
Sterimol/B4: 7.07947	Sterimol/L: 16.0894

Surface and Volume Properties
Accessible surface: 545.41	Positive charged surface: 368.065	Negative charged surface: 177.345	Volume: 292.75
Hydrophobic surface: 438.751	Hydrophilic surface: 106.659

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.