ENAMINE-ZINC03412741

MMsINC code: MMs01426855

• Type: Neutral
• Formula: C₂₄H₂₇NO₆
• SMILES: O(CC)c1cc(ccc1O)C(=O)CCC(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C24H27NO6/c1-2-30-22-14-17(10-11-21(22)27)20(26)12-13-24(29)31-15-23(28)25-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-11,14,19,27H,2,5,7,9,12-13,15H2,1H3,(H,25,28)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=93.0855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.481 g/mol
• logS: -4.71877
• SlogP: 3.58627
• Reactive groups: 1

Topological Properties

• Globularity: 0.0307894
• Sterimol/B1: 2.57042
• Sterimol/B2: 2.73358
• Sterimol/B3: 5.11844
• Sterimol/B4: 6.74528
• Sterimol/L: 23.1078

Surface and Volume Properties

• Accessible surface: 750.972
• Positive charged surface: 498.473
• Negative charged surface: 252.499
• Volume: 407.375
• Hydrophobic surface: 566.033
• Hydrophilic surface: 184.939

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1