ENAMINE-ZINC05785811

MMsINC code: MMs01638347

• Type: Neutral
• Formula: C₂₅H₃₁NO₅
• SMILES: O(CCOc1ccccc1)c1ccccc1C(OCC(=O)NC1CCCC(C)C1C)=O
• InChI: InChI=1/C25H31NO5/c1-18-9-8-13-22(19(18)2)26-24(27)17-31-25(28)21-12-6-7-14-23(21)30-16-15-29-20-10-4-3-5-11-20/h3-7,10-12,14,18-19,22H,8-9,13,15-17H2,1-2H3,(H,26,27)/t18-,19+,22-/m0/s1

Potential Energy
Epot(MMFF94)=111.46 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.525 g/mol
• logS: -6.02241
• SlogP: 4.2421
• Reactive groups: 0

Topological Properties

• Globularity: 0.0618393
• Sterimol/B1: 3.35949
• Sterimol/B2: 5.01554
• Sterimol/B3: 5.49556
• Sterimol/B4: 10.2951
• Sterimol/L: 17.5142

Surface and Volume Properties

• Accessible surface: 763.982
• Positive charged surface: 509.121
• Negative charged surface: 254.862
• Volume: 427
• Hydrophobic surface: 660.47
• Hydrophilic surface: 103.512

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