CHEMSTAR-ZINC04499543

MMsINC code: MMs01112256

• Type: Neutral
• Formula: C₂₁H₂₅NO₂
• SMILES: O(C)c1cc2c(cc1)cccc2C(O)C1N2CC(C(C1)CC2)C=C
• InChI: InChI=1/C21H25NO2/c1-3-14-13-22-10-9-16(14)11-20(22)21(23)18-6-4-5-15-7-8-17(24-2)12-19(15)18/h3-8,12,14,16,20-21,23H,1,9-11,13H2,2H3/t14-,16-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=132.571 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.436 g/mol
• logS: -4.32576
• SlogP: 3.8737
• Reactive groups: 0

Topological Properties

• Globularity: 0.220265
• Sterimol/B1: 2.50558
• Sterimol/B2: 4.1577
• Sterimol/B3: 5.39285
• Sterimol/B4: 9.51579
• Sterimol/L: 12.9803

Surface and Volume Properties

• Accessible surface: 562.996
• Positive charged surface: 386.906
• Negative charged surface: 168.267
• Volume: 330.75
• Hydrophobic surface: 475.649
• Hydrophilic surface: 87.347

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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