ASINEX-ZINC04036581

MMsINC code: MMs00297835

• Type: Neutral
• Formula: C₁₆H₂₁NO₃
• SMILES: OC(=O)C1CCCCC1C(=O)NC(C)c1ccccc1
• InChI: InChI=1/C16H21NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3,(H,17,18)(H,19,20)/t11-,13+,14+/m1/s1

Potential Energy
Epot(MMFF94)=30.3881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 275.348 g/mol
• logS: -2.94984
• SlogP: 2.8503
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779896
• Sterimol/B1: 2.4996
• Sterimol/B2: 2.60207
• Sterimol/B3: 4.19976
• Sterimol/B4: 7.16078
• Sterimol/L: 14.3088

Surface and Volume Properties

• Accessible surface: 518.312
• Positive charged surface: 335.853
• Negative charged surface: 182.458
• Volume: 273.625
• Hydrophobic surface: 402.586
• Hydrophilic surface: 115.726

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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