PUBCHEM-ZINC06657095

MMsINC code: MMs03836859

• Type: Neutral
• Formula: C₂₅H₂₇NO₄
• SMILES: O(CC)c1ccc(cc1OC)C(N1CCCC1C(O)=O)c1cc2c(cc1)cccc2
• InChI: InChI=1/C25H27NO4/c1-3-30-22-13-12-20(16-23(22)29-2)24(26-14-6-9-21(26)25(27)28)19-11-10-17-7-4-5-8-18(17)15-19/h4-5,7-8,10-13,15-16,21,24H,3,6,9,14H2,1-2H3,(H,27,28)/t21-,24-/m1/s1

Potential Energy
Epot(MMFF94)=144.324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.494 g/mol
• logS: -5.8783
• SlogP: 4.981
• Reactive groups: 0

Topological Properties

• Globularity: 0.227958
• Sterimol/B1: 3.05779
• Sterimol/B2: 4.21331
• Sterimol/B3: 7.30983
• Sterimol/B4: 8.27135
• Sterimol/L: 16.0068

Surface and Volume Properties

• Accessible surface: 686.002
• Positive charged surface: 487.914
• Negative charged surface: 190.488
• Volume: 397.25
• Hydrophobic surface: 585.59
• Hydrophilic surface: 100.412

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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