CHEMDIV-ZINC03646746

MMsINC code: MMs00913529

• Type: Neutral
• Formula: C₁₈H₂₅NO₃
• SMILES: OC(=O)CC(C(C)c1ccccc1)C(=O)NC1CCCCC1
• InChI: InChI=1/C18H25NO3/c1-13(14-8-4-2-5-9-14)16(12-17(20)21)18(22)19-15-10-6-3-7-11-15/h2,4-5,8-9,13,15-16H,3,6-7,10-12H2,1H3,(H,19,22)(H,20,21)/t13-,16-/m1/s1

Potential Energy
Epot(MMFF94)=43.1333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.402 g/mol
• logS: -3.21308
• SlogP: 3.3299
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842095
• Sterimol/B1: 2.11966
• Sterimol/B2: 2.243
• Sterimol/B3: 4.92036
• Sterimol/B4: 7.42204
• Sterimol/L: 16.6271

Surface and Volume Properties

• Accessible surface: 555.991
• Positive charged surface: 378.726
• Negative charged surface: 177.265
• Volume: 307.25
• Hydrophobic surface: 444.305
• Hydrophilic surface: 111.686

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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