PUBCHEM-ZINC05764588

MMsINC code: MMs03378118

• Type: Neutral
• Formula: C₂₁H₂₉NO₂
• SMILES: OC1CCC2C3C(c4c(cc(O)cc4)CC3)C(CC12C)CN1CC1
• InChI: InChI=1/C21H29NO2/c1-21-11-14(12-22-8-9-22)20-16-5-3-15(23)10-13(16)2-4-17(20)18(21)6-7-19(21)24/h3,5,10,14,17-20,23-24H,2,4,6-9,11-12H2,1H3/t14-,17-,18-,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=113.663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.468 g/mol
• logS: -3.51278
• SlogP: 3.15087
• Reactive groups: 1

Topological Properties

• Globularity: 0.158778
• Sterimol/B1: 2.17598
• Sterimol/B2: 4.54149
• Sterimol/B3: 5.66224
• Sterimol/B4: 7.6085
• Sterimol/L: 14.4804

Surface and Volume Properties

• Accessible surface: 557.679
• Positive charged surface: 397.332
• Negative charged surface: 160.348
• Volume: 336.5
• Hydrophobic surface: 444.991
• Hydrophilic surface: 112.688

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1