ENAMINE-ZINC03482880

MMsINC code: MMs01467013

• Type: Neutral
• Formula: C₁₉H₂₇NO₄
• SMILES: O(CCC(OCC(=O)NC1CCCCC1C)=O)c1cc(ccc1)C
• InChI: InChI=1/C19H27NO4/c1-14-6-5-8-16(12-14)23-11-10-19(22)24-13-18(21)20-17-9-4-3-7-15(17)2/h5-6,8,12,15,17H,3-4,7,9-11,13H2,1-2H3,(H,20,21)/t15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=52.5594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.428 g/mol
• logS: -4.04475
• SlogP: 3.00202
• Reactive groups: 1

Topological Properties

• Globularity: 0.03685
• Sterimol/B1: 2.93266
• Sterimol/B2: 4.18527
• Sterimol/B3: 4.38935
• Sterimol/B4: 5.15255
• Sterimol/L: 20.9986

Surface and Volume Properties

• Accessible surface: 656.118
• Positive charged surface: 443.865
• Negative charged surface: 212.253
• Volume: 340.125
• Hydrophobic surface: 558.357
• Hydrophilic surface: 97.761

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