NANOSIN-ZINC04747326

MMsINC code: MMs02211218

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)CCCCC)C1Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C18H26N2O8/c1-2-3-4-5-14(22)19-15-17(24)16(23)13(10-21)28-18(15)27-12-8-6-11(7-9-12)20(25)26/h6-9,13,15-18,21,23-24H,2-5,10H2,1H3,(H,19,22)/t13-,15-,16+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=117.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.412 g/mol
• logS: -3.71744
• SlogP: 0.4777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0530333
• Sterimol/B1: 3.10064
• Sterimol/B2: 3.26204
• Sterimol/B3: 6.47292
• Sterimol/B4: 8.34383
• Sterimol/L: 17.761

Surface and Volume Properties

• Accessible surface: 667.667
• Positive charged surface: 435.823
• Negative charged surface: 231.844
• Volume: 360
• Hydrophobic surface: 401.181
• Hydrophilic surface: 266.486

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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