CHEMBLOCK-ZINC04689740

MMsINC code: MMs00569532

• Type: Ionized
• Formula: C₂₁H₂₄NO₅-
• SMILES: O(C(C(=O)NC(CC(=O)[O-])c1ccc(OC(C)C)cc1)C)c1ccccc1
• InChI: InChI=1/C21H25NO5/c1-14(2)26-18-11-9-16(10-12-18)19(13-20(23)24)22-21(25)15(3)27-17-7-5-4-6-8-17/h4-12,14-15,19H,13H2,1-3H3,(H,22,25)(H,23,24)/p-1/t15-,19+/m0/s1

Potential Energy
Epot(MMFF94)=62.8959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.425 g/mol
• logS: -4.54595
• SlogP: 2.3341
• Reactive groups: 0

Topological Properties

• Globularity: 0.0717955
• Sterimol/B1: 3.22158
• Sterimol/B2: 3.28557
• Sterimol/B3: 4.59414
• Sterimol/B4: 8.31763
• Sterimol/L: 19.0912

Surface and Volume Properties

• Accessible surface: 678.287
• Positive charged surface: 391.594
• Negative charged surface: 286.693
• Volume: 366.125
• Hydrophobic surface: 491.634
• Hydrophilic surface: 186.653

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