ENAMINE-ZINC04836147

MMsINC code: MMs01555862

• Type: Neutral
• Formula: C₂₁H₂₅NO₄
• SMILES: O(C)c1cc2c(cc1C(OCC(=O)NC1CCCCC1C)=O)cccc2
• InChI: InChI=1/C21H25NO4/c1-14-7-3-6-10-18(14)22-20(23)13-26-21(24)17-11-15-8-4-5-9-16(15)12-19(17)25-2/h4-5,8-9,11-12,14,18H,3,6-7,10,13H2,1-2H3,(H,22,23)/t14-,18-/m0/s1

Potential Energy
Epot(MMFF94)=84.525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.434 g/mol
• logS: -5.54035
• SlogP: 3.7001
• Reactive groups: 0

Topological Properties

• Globularity: 0.0364509
• Sterimol/B1: 2.19211
• Sterimol/B2: 4.66563
• Sterimol/B3: 5.5508
• Sterimol/B4: 7.2258
• Sterimol/L: 18.4927

Surface and Volume Properties

• Accessible surface: 650.593
• Positive charged surface: 449.25
• Negative charged surface: 189.698
• Volume: 352.625
• Hydrophobic surface: 554.168
• Hydrophilic surface: 96.425

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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