ASINEX-ZINC04973991

MMsINC code: MMs00419340

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₇
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C18H22N2O7/c21-15(22)9-8-13(17(24)25)19-16(23)14-7-4-10-20(14)18(26)27-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,19,23)(H,21,22)(H,24,25)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=49.8457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.381 g/mol
• logS: -2.30216
• SlogP: 1.4882
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473316
• Sterimol/B1: 3.28397
• Sterimol/B2: 4.18135
• Sterimol/B3: 5.60438
• Sterimol/B4: 6.0241
• Sterimol/L: 19.8982

Surface and Volume Properties

• Accessible surface: 656.52
• Positive charged surface: 423.874
• Negative charged surface: 232.646
• Volume: 342.5
• Hydrophobic surface: 420.331
• Hydrophilic surface: 236.189

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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