ANALYTICONDISCOVERY-ZINC05396148

MMsINC code: MMs00035651

• Type: Neutral
• Formula: C₂₅H₃₁NO₅
• SMILES: O(CC(O)=O)c1cc(c2c(CC(CC2)C(C(=O)NCc2ccc(OC)cc2)C)c1C)C
• InChI: InChI=1/C25H31NO5/c1-15-11-23(31-14-24(27)28)17(3)22-12-19(7-10-21(15)22)16(2)25(29)26-13-18-5-8-20(30-4)9-6-18/h5-6,8-9,11,16,19H,7,10,12-14H2,1-4H3,(H,26,29)(H,27,28)/t16-,19+/m0/s1

Potential Energy
Epot(MMFF94)=103.808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.525 g/mol
• logS: -5.57738
• SlogP: 4.09918
• Reactive groups: 0

Topological Properties

• Globularity: 0.0232097
• Sterimol/B1: 2.22678
• Sterimol/B2: 3.23566
• Sterimol/B3: 3.66009
• Sterimol/B4: 8.8627
• Sterimol/L: 23.0863

Surface and Volume Properties

• Accessible surface: 749.206
• Positive charged surface: 516.324
• Negative charged surface: 232.881
• Volume: 421
• Hydrophobic surface: 580.272
• Hydrophilic surface: 168.934

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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