VITASM-ZINC04598953

MMsINC code: MMs03953481

• Type: Neutral
• Formula: C₂₂H₂₅NO₄
• SMILES: O(CCc1ccccc1)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
• InChI: InChI=1/C22H25NO4/c24-21(19-8-4-5-9-20(19)22(25)26)23-17-10-12-18(13-11-17)27-15-14-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2,(H,23,24)(H,25,26)/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=82.1844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.445 g/mol
• logS: -4.55834
• SlogP: 4.13757
• Reactive groups: 0

Topological Properties

• Globularity: 0.04725
• Sterimol/B1: 3.46676
• Sterimol/B2: 3.53623
• Sterimol/B3: 3.7809
• Sterimol/B4: 6.25873
• Sterimol/L: 18.9801

Surface and Volume Properties

• Accessible surface: 650.68
• Positive charged surface: 420.584
• Negative charged surface: 230.096
• Volume: 363.25
• Hydrophobic surface: 547.868
• Hydrophilic surface: 102.812

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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