CHEMDIV-ZINC06744232

MMsINC code: MMs01008618

• Type: Neutral
• Formula: C₂₉H₃₅NO₂
• SMILES: O(CC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)c1cc(ccc1)C
• InChI: InChI=1/C29H35NO2/c1-3-32-27-17-15-25(16-18-27)29(31,26-14-10-11-23(2)21-26)28(24-12-6-4-7-13-24)22-30-19-8-5-9-20-30/h4,6-7,10-18,21,28,31H,3,5,8-9,19-20,22H2,1-2H3/t28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=140.018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.604 g/mol
• logS: -6.13128
• SlogP: 6.21082
• Reactive groups: 0

Topological Properties

• Globularity: 0.215738
• Sterimol/B1: 3.18825
• Sterimol/B2: 4.6493
• Sterimol/B3: 6.94182
• Sterimol/B4: 9.77903
• Sterimol/L: 17.181

Surface and Volume Properties

• Accessible surface: 732.557
• Positive charged surface: 512.874
• Negative charged surface: 219.683
• Volume: 451.125
• Hydrophobic surface: 688.907
• Hydrophilic surface: 43.65

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1