ANALYTICONDISCOVERY-ZINC04222645

MMsINC code: MMs00031130

• Type: Neutral
• Formula: C₁₉H₂₇NO₅
• SMILES: O(CC(O)=O)c1cc(c2c(CC(CC2)C(C(=O)NCCO)C)c1C)C
• InChI: InChI=1/C19H27NO5/c1-11-8-17(25-10-18(22)23)13(3)16-9-14(4-5-15(11)16)12(2)19(24)20-6-7-21/h8,12,14,21H,4-7,9-10H2,1-3H3,(H,20,24)(H,22,23)/t12-,14+/m0/s1

Potential Energy
Epot(MMFF94)=82.5602 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.427 g/mol
• logS: -3.55656
• SlogP: 1.61628
• Reactive groups: 0

Topological Properties

• Globularity: 0.0318105
• Sterimol/B1: 2.10367
• Sterimol/B2: 2.99326
• Sterimol/B3: 3.46033
• Sterimol/B4: 8.63811
• Sterimol/L: 18.1871

Surface and Volume Properties

• Accessible surface: 630.46
• Positive charged surface: 448.614
• Negative charged surface: 181.846
• Volume: 339.375
• Hydrophobic surface: 426.935
• Hydrophilic surface: 203.525

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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