ENAMINE-ZINC04846441

MMsINC code: MMs01557282

• Type: Neutral
• Formula: C₂₁H₂₃NO₃
• SMILES: O(C(=O)c1cc(ccc1)C)C(C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C21H23NO3/c1-14-7-5-10-17(13-14)21(24)25-15(2)20(23)22-19-12-6-9-16-8-3-4-11-18(16)19/h3-5,7-8,10-11,13,15,19H,6,9,12H2,1-2H3,(H,22,23)/t15-,19+/m0/s1

Potential Energy
Epot(MMFF94)=80.3655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.419 g/mol
• logS: -5.40907
• SlogP: 3.82959
• Reactive groups: 0

Topological Properties

• Globularity: 0.0584417
• Sterimol/B1: 2.63456
• Sterimol/B2: 5.00282
• Sterimol/B3: 5.53065
• Sterimol/B4: 5.63898
• Sterimol/L: 17.8794

Surface and Volume Properties

• Accessible surface: 627.078
• Positive charged surface: 380.517
• Negative charged surface: 246.561
• Volume: 339
• Hydrophobic surface: 549.598
• Hydrophilic surface: 77.48

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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