IBS-ZINC06663099

MMsINC code: MMs01963330

• Type: Neutral
• Formula: C₁₈H₂₁NO₃
• SMILES: OC(=O)c1ccc(NC(=O)C23CC(CC2)C(C)(C)C3=C)cc1
• InChI: InChI=1/C18H21NO3/c1-11-17(2,3)13-8-9-18(11,10-13)16(22)19-14-6-4-12(5-7-14)15(20)21/h4-7,13H,1,8-10H2,2-3H3,(H,19,22)(H,20,21)/t13-,18-/m1/s1

Potential Energy
Epot(MMFF94)=109.266 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.37 g/mol
• logS: -4.83871
• SlogP: 3.7058
• Reactive groups: 0

Topological Properties

• Globularity: 0.0817029
• Sterimol/B1: 2.25677
• Sterimol/B2: 3.36051
• Sterimol/B3: 4.99415
• Sterimol/B4: 5.42712
• Sterimol/L: 16.2596

Surface and Volume Properties

• Accessible surface: 527.11
• Positive charged surface: 318.371
• Negative charged surface: 208.739
• Volume: 293.625
• Hydrophobic surface: 343.56
• Hydrophilic surface: 183.55

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