ASINEX-ZINC00043832

MMsINC code: MMs00063400

• Type: Neutral
• Formula: C₁₇H₂₁NO₃
• SMILES: OC(=O)C1CCCCC1C(=O)N1CCCc2c1cccc2
• InChI: InChI=1/C17H21NO3/c19-16(13-8-2-3-9-14(13)17(20)21)18-11-5-7-12-6-1-4-10-15(12)18/h1,4,6,10,13-14H,2-3,5,7-9,11H2,(H,20,21)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=56.4833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.359 g/mol
• logS: -2.95824
• SlogP: 2.85677
• Reactive groups: 0

Topological Properties

• Globularity: 0.103092
• Sterimol/B1: 2.89506
• Sterimol/B2: 3.57872
• Sterimol/B3: 4.07832
• Sterimol/B4: 6.30962
• Sterimol/L: 13.9801

Surface and Volume Properties

• Accessible surface: 499.378
• Positive charged surface: 346.101
• Negative charged surface: 153.277
• Volume: 279.125
• Hydrophobic surface: 412.33
• Hydrophilic surface: 87.048

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1