PUBCHEM-ZINC05841392

MMsINC code: MMs03410943

• Type: Neutral
• Formula: C₂₀H₂₉NO₃
• SMILES: O(CC)c1cc2c(cc1O)C(N)CC1C3CCC(O)C3(CCC12)C
• InChI: InChI=1/C20H29NO3/c1-3-24-18-10-12-11-6-7-20(2)15(4-5-19(20)23)13(11)8-16(21)14(12)9-17(18)22/h9-11,13,15-16,19,22-23H,3-8,21H2,1-2H3/t11-,13+,15+,16+,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=109.473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.456 g/mol
• logS: -3.28552
• SlogP: 3.5607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0839597
• Sterimol/B1: 2.53309
• Sterimol/B2: 3.04523
• Sterimol/B3: 4.08856
• Sterimol/B4: 7.92738
• Sterimol/L: 15.3177

Surface and Volume Properties

• Accessible surface: 566.024
• Positive charged surface: 427.52
• Negative charged surface: 138.503
• Volume: 330.25
• Hydrophobic surface: 380.867
• Hydrophilic surface: 185.157

Pharmacophoric Properties

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