ENAMINE-ZINC04975598

MMsINC code: MMs01570748

• Type: Neutral
• Formula: C₂₁H₂₉NO₅
• SMILES: O(C)c1c(cccc1OC)\C=C\C(OCC(=O)NC1CCCC(C)C1C)=O
• InChI: InChI=1/C21H29NO5/c1-14-7-5-9-17(15(14)2)22-19(23)13-27-20(24)12-11-16-8-6-10-18(25-3)21(16)26-4/h6,8,10-12,14-15,17H,5,7,9,13H2,1-4H3,(H,22,23)/b12-11+/t14-,15+,17-/m0/s1

Potential Energy
Epot(MMFF94)=101.402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.465 g/mol
• logS: -4.73389
• SlogP: 3.2011
• Reactive groups: 0

Topological Properties

• Globularity: 0.037563
• Sterimol/B1: 3.3946
• Sterimol/B2: 3.97319
• Sterimol/B3: 5.43523
• Sterimol/B4: 6.0301
• Sterimol/L: 21.8839

Surface and Volume Properties

• Accessible surface: 685.746
• Positive charged surface: 491.957
• Negative charged surface: 193.789
• Volume: 374.75
• Hydrophobic surface: 558.006
• Hydrophilic surface: 127.74

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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