IBS-ZINC04090735

MMsINC code: MMs01880659

• Type: Neutral
• Formula: C₂₀H₂₇NO₆
• SMILES: O1CCC(CC1(C)C)C(NC(=O)\C=C\c1cc(OC)c(O)cc1)CC(O)=O
• InChI: InChI=1/C20H27NO6/c1-20(2)12-14(8-9-27-20)15(11-19(24)25)21-18(23)7-5-13-4-6-16(22)17(10-13)26-3/h4-7,10,14-15,22H,8-9,11-12H2,1-3H3,(H,21,23)(H,24,25)/b7-5+/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=84.8504 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.437 g/mol
• logS: -3.02879
• SlogP: 2.5787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0835452
• Sterimol/B1: 3.22121
• Sterimol/B2: 3.64711
• Sterimol/B3: 4.90457
• Sterimol/B4: 7.27235
• Sterimol/L: 18.284

Surface and Volume Properties

• Accessible surface: 658.157
• Positive charged surface: 447.058
• Negative charged surface: 211.099
• Volume: 359.5
• Hydrophobic surface: 446.412
• Hydrophilic surface: 211.745

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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