COMGENEX-ZINC06773498

MMsINC code: MMs01205414

• Type: Neutral
• Formula: C₁₉H₂₇NO₅
• SMILES: O(CC=C)C1CC(OCc2cc(ccc2)C)(CC(O)C1O)C(=O)NC
• InChI: InChI=1/C19H27NO5/c1-4-8-24-16-11-19(18(23)20-3,10-15(21)17(16)22)25-12-14-7-5-6-13(2)9-14/h4-7,9,15-17,21-22H,1,8,10-12H2,2-3H3,(H,20,23)/t15-,16+,17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=103.633 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.427 g/mol
• logS: -2.93374
• SlogP: 1.34962
• Reactive groups: 0

Topological Properties

• Globularity: 0.135482
• Sterimol/B1: 2.72923
• Sterimol/B2: 3.50738
• Sterimol/B3: 5.35418
• Sterimol/B4: 7.25672
• Sterimol/L: 16.7866

Surface and Volume Properties

• Accessible surface: 635.012
• Positive charged surface: 429.013
• Negative charged surface: 205.999
• Volume: 344
• Hydrophobic surface: 456.421
• Hydrophilic surface: 178.591

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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