ANALYTICONDISCOVERY-ZINC04222653

MMsINC code: MMs00031146

• Type: Neutral
• Formula: C₂₀H₂₉NO₄
• SMILES: O(CC(O)=O)c1cc(c2c(CC(CC2)C(C(=O)NC(C)C)C)c1C)C
• InChI: InChI=1/C20H29NO4/c1-11(2)21-20(24)13(4)15-6-7-16-12(3)8-18(25-10-19(22)23)14(5)17(16)9-15/h8,11,13,15H,6-7,9-10H2,1-5H3,(H,21,24)(H,22,23)/t13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=77.2962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.455 g/mol
• logS: -4.41352
• SlogP: 3.03238
• Reactive groups: 0

Topological Properties

• Globularity: 0.0457462
• Sterimol/B1: 2.09297
• Sterimol/B2: 3.27593
• Sterimol/B3: 3.70122
• Sterimol/B4: 8.65244
• Sterimol/L: 17.8222

Surface and Volume Properties

• Accessible surface: 636.187
• Positive charged surface: 435.354
• Negative charged surface: 200.833
• Volume: 352.125
• Hydrophobic surface: 446.082
• Hydrophilic surface: 190.105

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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