PUBCHEM-ZINC06017689

MMsINC code: MMs03493544

• Type: Neutral
• Formula: C₂₁H₂₅NO₇
• SMILES: O(C)C1CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2NC(O)=O)C=CC1=O
• InChI: InChI=1/C21H25NO7/c1-26-16-10-13-12(6-8-15(16)23)18-11(5-7-14(13)22-21(24)25)9-17(27-2)19(28-3)20(18)29-4/h6,8-9,14,16,22H,5,7,10H2,1-4H3,(H,24,25)/t14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=113.829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.431 g/mol
• logS: -3.26785
• SlogP: 2.59237
• Reactive groups: 1

Topological Properties

• Globularity: 0.160576
• Sterimol/B1: 3.37597
• Sterimol/B2: 4.18935
• Sterimol/B3: 4.33555
• Sterimol/B4: 6.80614
• Sterimol/L: 16.1415

Surface and Volume Properties

• Accessible surface: 616.919
• Positive charged surface: 488.855
• Negative charged surface: 128.064
• Volume: 372
• Hydrophobic surface: 473.719
• Hydrophilic surface: 143.2

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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