ASINEX-ZINC04976525

MMsINC code: MMs00420169

• Type: Neutral
• Formula: C₂₃H₂₅NO₃
• SMILES: OC(=O)C1C(C(C(=O)N2CCCCC2)C1c1ccccc1)c1ccccc1
• InChI: InChI=1/C23H25NO3/c25-22(24-14-8-3-9-15-24)20-18(16-10-4-1-5-11-16)21(23(26)27)19(20)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-21H,3,8-9,14-15H2,(H,26,27)/t18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=101.533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.457 g/mol
• logS: -3.47677
• SlogP: 3.8971
• Reactive groups: 0

Topological Properties

• Globularity: 0.231188
• Sterimol/B1: 2.39195
• Sterimol/B2: 3.57568
• Sterimol/B3: 4.14683
• Sterimol/B4: 9.27422
• Sterimol/L: 13.181

Surface and Volume Properties

• Accessible surface: 599.096
• Positive charged surface: 371.898
• Negative charged surface: 203.437
• Volume: 359.75
• Hydrophobic surface: 509.873
• Hydrophilic surface: 89.223

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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