ENAMINE-ZINC06054075

MMsINC code: MMs01652434

• Type: Neutral
• Formula: C₁₉H₂₅NO₃
• SMILES: O(CC(=O)NC1CCCC(C)C1C)C(=O)\C=C\c1ccccc1
• InChI: InChI=1/C19H25NO3/c1-14-7-6-10-17(15(14)2)20-18(21)13-23-19(22)12-11-16-8-4-3-5-9-16/h3-5,8-9,11-12,14-15,17H,6-7,10,13H2,1-2H3,(H,20,21)/b12-11+/t14-,15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=71.368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.413 g/mol
• logS: -4.63313
• SlogP: 3.1839
• Reactive groups: 0

Topological Properties

• Globularity: 0.0243937
• Sterimol/B1: 2.40935
• Sterimol/B2: 3.46009
• Sterimol/B3: 4.66141
• Sterimol/B4: 4.70971
• Sterimol/L: 20.4787

Surface and Volume Properties

• Accessible surface: 607.131
• Positive charged surface: 384.857
• Negative charged surface: 222.274
• Volume: 323
• Hydrophobic surface: 486.586
• Hydrophilic surface: 120.545

Pharmacophoric Properties

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