NCID-ZINC03644090

MMsINC code: MMs02380931

• Type: Neutral
• Formula: C₂₇H₃₄O₅
• SMILES: O1C2(C(OC1(C)c1occc1)CC1C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)C
• InChI: InChI=1/C27H34O5/c1-16(28)27-23(31-26(4,32-27)22-6-5-13-30-22)15-21-19-8-7-17-14-18(29)9-11-24(17,2)20(19)10-12-25(21,27)3/h5-6,13-14,19-21,23H,7-12,15H2,1-4H3/t19-,20+,21+,23-,24+,25+,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=205.177 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.564 g/mol
• logS: -7.14031
• SlogP: 5.6488
• Reactive groups: 1

Topological Properties

• Globularity: 0.139475
• Sterimol/B1: 2.11477
• Sterimol/B2: 3.97897
• Sterimol/B3: 4.50664
• Sterimol/B4: 8.45465
• Sterimol/L: 17.4526

Surface and Volume Properties

• Accessible surface: 640.514
• Positive charged surface: 385.533
• Negative charged surface: 254.982
• Volume: 421.5
• Hydrophobic surface: 515.238
• Hydrophilic surface: 125.276

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0