ENAMINE-ZINC03482877

MMsINC code: MMs01467010

• Type: Neutral
• Formula: C₁₉H₂₇NO₄
• SMILES: O(CCC(OCC(=O)NC1CCCCC1C)=O)c1cc(ccc1)C
• InChI: InChI=1/C19H27NO4/c1-14-6-5-8-16(12-14)23-11-10-19(22)24-13-18(21)20-17-9-4-3-7-15(17)2/h5-6,8,12,15,17H,3-4,7,9-11,13H2,1-2H3,(H,20,21)/t15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=50.1018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.428 g/mol
• logS: -4.04475
• SlogP: 3.00202
• Reactive groups: 1

Topological Properties

• Globularity: 0.0219998
• Sterimol/B1: 3.02174
• Sterimol/B2: 3.04621
• Sterimol/B3: 4.02144
• Sterimol/B4: 5.29313
• Sterimol/L: 22.0752

Surface and Volume Properties

• Accessible surface: 658.504
• Positive charged surface: 452.642
• Negative charged surface: 205.861
• Volume: 340
• Hydrophobic surface: 551.895
• Hydrophilic surface: 106.609

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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