CHEMBRIDGE-ZINC04894538

MMsINC code: MMs00809464

• Type: Ionized
• Formula: C₂₀H₂₆NO₅-
• SMILES: O(C)c1cc(ccc1OC)CCNC(=O)C1CC(C)=C(CC1C(=O)[O-])C
• InChI: InChI=1/C20H27NO5/c1-12-9-15(16(20(23)24)10-13(12)2)19(22)21-8-7-14-5-6-17(25-3)18(11-14)26-4/h5-6,11,15-16H,7-10H2,1-4H3,(H,21,22)(H,23,24)/p-1/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=42.1506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.43 g/mol
• logS: -2.54179
• SlogP: 1.47497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0312579
• Sterimol/B1: 2.54204
• Sterimol/B2: 3.13814
• Sterimol/B3: 4.41053
• Sterimol/B4: 7.50018
• Sterimol/L: 19.7589

Surface and Volume Properties

• Accessible surface: 656.699
• Positive charged surface: 475.752
• Negative charged surface: 180.947
• Volume: 356.125
• Hydrophobic surface: 540.915
• Hydrophilic surface: 115.784

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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