PUBCHEM-ZINC02545936

MMsINC code: MMs02898622

• Type: Neutral
• Formula: C₂₂H₂₅NO₅
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(C)C)C(O)CC(O)=O
• InChI: InChI=1/C22H25NO5/c1-13(2)21(19(24)11-20(25)26)23-22(27)28-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19,21,24H,11-12H2,1-2H3,(H,23,27)(H,25,26)/t19-,21+/m0/s1

Potential Energy
Epot(MMFF94)=74.1721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.444 g/mol
• logS: -4.49861
• SlogP: 3.3853
• Reactive groups: 0

Topological Properties

• Globularity: 0.0501199
• Sterimol/B1: 1.969
• Sterimol/B2: 3.53265
• Sterimol/B3: 4.812
• Sterimol/B4: 8.30394
• Sterimol/L: 16.676

Surface and Volume Properties

• Accessible surface: 657.062
• Positive charged surface: 394.232
• Negative charged surface: 251.984
• Volume: 369.5
• Hydrophobic surface: 465.897
• Hydrophilic surface: 191.165

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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