OTAVA-ZINC01939227

MMsINC code: MMs02570947

• Type: Neutral
• Formula: C₂₃H₂₇NO₄
• SMILES: O(C(C(OCc1ccccc1)=O)C)c1ccc(cc1)C(=O)NC1CCCCC1
• InChI: InChI=1/C23H27NO4/c1-17(23(26)27-16-18-8-4-2-5-9-18)28-21-14-12-19(13-15-21)22(25)24-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,17,20H,3,6-7,10-11,16H2,1H3,(H,24,25)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=80.559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.472 g/mol
• logS: -5.55581
• SlogP: 4.5262
• Reactive groups: 0

Topological Properties

• Globularity: 0.0399107
• Sterimol/B1: 1.969
• Sterimol/B2: 4.39467
• Sterimol/B3: 5.61542
• Sterimol/B4: 6.04772
• Sterimol/L: 21.4449

Surface and Volume Properties

• Accessible surface: 706.264
• Positive charged surface: 455.496
• Negative charged surface: 250.769
• Volume: 382
• Hydrophobic surface: 604.325
• Hydrophilic surface: 101.939

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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