ENAMINE-ZINC06935252

MMsINC code: MMs01713104

• Type: Neutral
• Formula: C₁₉H₃₁NO₂
• SMILES: O(CC(O)CNC1CCCCC1C)c1ccccc1C(C)C
• InChI: InChI=1/C19H31NO2/c1-14(2)17-9-5-7-11-19(17)22-13-16(21)12-20-18-10-6-4-8-15(18)3/h5,7,9,11,14-16,18,20-21H,4,6,8,10,12-13H2,1-3H3/t15-,16-,18+/m0/s1

Potential Energy
Epot(MMFF94)=74.4131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.462 g/mol
• logS: -3.86348
• SlogP: 3.718
• Reactive groups: 0

Topological Properties

• Globularity: 0.0452866
• Sterimol/B1: 2.47419
• Sterimol/B2: 3.58261
• Sterimol/B3: 3.655
• Sterimol/B4: 7.46072
• Sterimol/L: 17.4023

Surface and Volume Properties

• Accessible surface: 612.436
• Positive charged surface: 445.123
• Negative charged surface: 167.313
• Volume: 333.25
• Hydrophobic surface: 506.527
• Hydrophilic surface: 105.909

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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