VITASM-ZINC04600136

MMsINC code: MMs03953729

• Type: Neutral
• Formula: C₁₈H₂₅NO₃
• SMILES: OC(=O)C1CCCCC1C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1/C18H25NO3/c1-13(11-12-14-7-3-2-4-8-14)19-17(20)15-9-5-6-10-16(15)18(21)22/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,19,20)(H,21,22)/t13-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=39.6689 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.402 g/mol
• logS: -3.21308
• SlogP: 3.01487
• Reactive groups: 0

Topological Properties

• Globularity: 0.123372
• Sterimol/B1: 2.25574
• Sterimol/B2: 2.34856
• Sterimol/B3: 6.0773
• Sterimol/B4: 7.45251
• Sterimol/L: 15.9397

Surface and Volume Properties

• Accessible surface: 564.787
• Positive charged surface: 375.243
• Negative charged surface: 189.545
• Volume: 311.5
• Hydrophobic surface: 452.528
• Hydrophilic surface: 112.259

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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