ENAMINE-ZINC07064014

MMsINC code: MMs01722332

• Type: Neutral
• Formula: C₁₉H₃₀NO₃+
• SMILES: O(CC(O)C[NH+]1CCCCC1C)c1ccc(cc1OC)\C=C\C
• InChI: InChI=1/C19H29NO3/c1-4-7-16-9-10-18(19(12-16)22-3)23-14-17(21)13-20-11-6-5-8-15(20)2/h4,7,9-10,12,15,17,21H,5-6,8,11,13-14H2,1-3H3/p+1/b7-4+/t15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=67.9256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.453 g/mol
• logS: -3.66505
• SlogP: 1.9253
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443228
• Sterimol/B1: 2.7006
• Sterimol/B2: 3.18424
• Sterimol/B3: 3.89982
• Sterimol/B4: 7.63074
• Sterimol/L: 19.3896

Surface and Volume Properties

• Accessible surface: 645.119
• Positive charged surface: 505.639
• Negative charged surface: 139.48
• Volume: 345
• Hydrophobic surface: 573.403
• Hydrophilic surface: 71.716

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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