NANOSIN-ZINC04747962

MMsINC code: MMs02211369

• Type: Neutral
• Formula: C₂₃H₃₄O₆
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)CO
• InChI: InChI=1/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17+,18-,20-,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=170.421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.519 g/mol
• logS: -2.71567
• SlogP: 1.6916
• Reactive groups: 0

Topological Properties

• Globularity: 0.191347
• Sterimol/B1: 1.969
• Sterimol/B2: 4.50004
• Sterimol/B3: 4.91537
• Sterimol/B4: 7.15843
• Sterimol/L: 15.1603

Surface and Volume Properties

• Accessible surface: 577.877
• Positive charged surface: 412.2
• Negative charged surface: 165.677
• Volume: 381
• Hydrophobic surface: 331.13
• Hydrophilic surface: 246.747

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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