ENAMINE-ZINC03476877

MMsINC code: MMs01463882

• Type: Neutral
• Formula: C₁₈H₂₅NO₄
• SMILES: O(CC(OCC(=O)NC1CCCCC1C)=O)c1cc(ccc1)C
• InChI: InChI=1/C18H25NO4/c1-13-6-5-8-15(10-13)22-12-18(21)23-11-17(20)19-16-9-4-3-7-14(16)2/h5-6,8,10,14,16H,3-4,7,9,11-12H2,1-2H3,(H,19,20)/t14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=64.159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.401 g/mol
• logS: -4.16283
• SlogP: 2.61192
• Reactive groups: 1

Topological Properties

• Globularity: 0.0434121
• Sterimol/B1: 2.53954
• Sterimol/B2: 3.47665
• Sterimol/B3: 5.05397
• Sterimol/B4: 5.3547
• Sterimol/L: 19.7553

Surface and Volume Properties

• Accessible surface: 622.025
• Positive charged surface: 414.845
• Negative charged surface: 207.18
• Volume: 320
• Hydrophobic surface: 519.735
• Hydrophilic surface: 102.29

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