VITASM-ZINC04600138

MMsINC code: MMs03953733

• 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)=30.8605 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: 0.0584245
• Sterimol/B1: 2.2314
• Sterimol/B2: 2.5422
• Sterimol/B3: 4.23126
• Sterimol/B4: 8.21643
• Sterimol/L: 16.044

Surface and Volume Properties

• Accessible surface: 570.992
• Positive charged surface: 381.32
• Negative charged surface: 189.672
• Volume: 312.125
• Hydrophobic surface: 451.818
• Hydrophilic surface: 119.174

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