COMGENEX-ZINC06771630

MMsINC code: MMs01204610

• Type: Neutral
• Formula: C₂₅H₃₁NO₅
• SMILES: O(Cc1ccccc1)C1CC(OCc2cc(ccc2)C)(CC(O)C1O)C(=O)NC1CC1
• InChI: InChI=1/C25H31NO5/c1-17-6-5-9-19(12-17)16-31-25(24(29)26-20-10-11-20)13-21(27)23(28)22(14-25)30-15-18-7-3-2-4-8-18/h2-9,12,20-23,27-28H,10-11,13-16H2,1H3,(H,26,29)/t21-,22+,23-,25+/m1/s1

Potential Energy
Epot(MMFF94)=132.312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.525 g/mol
• logS: -4.75779
• SlogP: 3.16282
• Reactive groups: 0

Topological Properties

• Globularity: 0.164897
• Sterimol/B1: 2.80713
• Sterimol/B2: 4.15253
• Sterimol/B3: 6.52897
• Sterimol/B4: 7.02755
• Sterimol/L: 18.4271

Surface and Volume Properties

• Accessible surface: 737.209
• Positive charged surface: 461.584
• Negative charged surface: 275.625
• Volume: 422.5
• Hydrophobic surface: 586.123
• Hydrophilic surface: 151.086

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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