AURORAFEINCHEMIE-ZINC04028997

MMsINC code: MMs00463224

• Type: Neutral
• Formula: C₂₁H₃₄ClNO₂
• SMILES: ClCC(=O)NC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
• InChI: InChI=1/C21H34ClNO2/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(23-19(25)12-22)21(16,2)10-8-17(15)20/h13-18,24H,3-12H2,1-2H3,(H,23,25)/t13-,14-,15+,16+,17-,18+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=124.792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.961 g/mol
• logS: -5.79281
• SlogP: 4.1136
• Reactive groups: 1

Topological Properties

• Globularity: 0.190378
• Sterimol/B1: 3.02307
• Sterimol/B2: 4.78609
• Sterimol/B3: 5.58101
• Sterimol/B4: 5.90411
• Sterimol/L: 15.4395

Surface and Volume Properties

• Accessible surface: 565.337
• Positive charged surface: 374.53
• Negative charged surface: 190.807
• Volume: 360
• Hydrophobic surface: 387.207
• Hydrophilic surface: 178.13

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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