CHEMDIV-ZINC03646750

MMsINC code: MMs00913533

• 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)=45.9628 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: 0.150442
• Sterimol/B1: 3.27077
• Sterimol/B2: 4.23337
• Sterimol/B3: 4.5269
• Sterimol/B4: 7.48075
• Sterimol/L: 13.4798

Surface and Volume Properties

• Accessible surface: 553.185
• Positive charged surface: 379.281
• Negative charged surface: 173.903
• Volume: 309.25
• Hydrophobic surface: 449.05
• Hydrophilic surface: 104.135

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