OTAVA-ZINC06143955

MMsINC code: MMs02607224

• Type: Neutral
• Formula: C₂₄H₂₄Cl₂N₂O₅
• SMILES: Clc1cc(ccc1Cl)C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1
• InChI: InChI=1/C24H24Cl2N2O5/c1-32-17-5-2-15(3-6-17)22(29)20-21(16-4-7-18(25)19(26)14-16)28(24(31)23(20)30)9-8-27-10-12-33-13-11-27/h2-7,14,20-21H,8-13H2,1H3/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=121.624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.371 g/mol
• logS: -5.46927
• SlogP: 3.3812
• Reactive groups: 0

Topological Properties

• Globularity: 0.0856666
• Sterimol/B1: 3.8475
• Sterimol/B2: 4.15715
• Sterimol/B3: 4.86121
• Sterimol/B4: 8.94205
• Sterimol/L: 19.8999

Surface and Volume Properties

• Accessible surface: 751.071
• Positive charged surface: 434.645
• Negative charged surface: 316.426
• Volume: 433.625
• Hydrophobic surface: 632.721
• Hydrophilic surface: 118.35

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• 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