IBS-ZINC02102253

MMsINC code: MMs01785312

• Type: Neutral
• Formula: C₂₅H₃₁NO₄
• SMILES: O(CC)c1cc(ccc1O)C1N(CCC2(O)C1CCCC2)C(=O)c1ccccc1C
• InChI: InChI=1/C25H31NO4/c1-3-30-22-16-18(11-12-21(22)27)23-20-10-6-7-13-25(20,29)14-15-26(23)24(28)19-9-5-4-8-17(19)2/h4-5,8-9,11-12,16,20,23,27,29H,3,6-7,10,13-15H2,1-2H3/t20-,23+,25+/m0/s1

Potential Energy
Epot(MMFF94)=177.207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.526 g/mol
• logS: -5.17625
• SlogP: 4.70332
• Reactive groups: 0

Topological Properties

• Globularity: 0.224852
• Sterimol/B1: 2.21111
• Sterimol/B2: 3.56449
• Sterimol/B3: 5.23007
• Sterimol/B4: 10.69
• Sterimol/L: 14.1262

Surface and Volume Properties

• Accessible surface: 644.865
• Positive charged surface: 433.513
• Negative charged surface: 211.352
• Volume: 402.625
• Hydrophobic surface: 527.732
• Hydrophilic surface: 117.133

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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