PUBCHEM-ZINC04202611

MMsINC code: MMs03098915

• Type: Ionized
• Formula: C₂₅H₂₀NO₅-
• SMILES: Oc1cc2c(CC(N(C2)C(OCC2c3c(-c4c2cccc4)cccc3)=O)C(=O)[O-])cc1
• InChI: InChI=1/C25H21NO5/c27-17-10-9-15-12-23(24(28)29)26(13-16(15)11-17)25(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23,27H,12-14H2,(H,28,29)/p-1/t23-/m1/s1

Potential Energy
Epot(MMFF94)=95.0445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.437 g/mol
• logS: -5.83276
• SlogP: 3.08427
• Reactive groups: 0

Topological Properties

• Globularity: 0.079949
• Sterimol/B1: 3.69002
• Sterimol/B2: 3.96057
• Sterimol/B3: 5.86675
• Sterimol/B4: 6.59068
• Sterimol/L: 16.7972

Surface and Volume Properties

• Accessible surface: 655.034
• Positive charged surface: 351.04
• Negative charged surface: 294.741
• Volume: 384
• Hydrophobic surface: 497.077
• Hydrophilic surface: 157.957

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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