IBS-ZINC02102756

MMsINC code: MMs01785425

• Type: Neutral
• Formula: C₂₁H₃₅NO₃
• SMILES: O1C2C(C(CNCCCCCC)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C21H35NO3/c1-4-5-6-7-11-22-13-16-18-17(25-20(16)24)12-15-10-8-9-14(2)21(15,3)19(18)23/h10,14,16-19,22-23H,4-9,11-13H2,1-3H3/t14-,16+,17+,18-,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=82.1064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.515 g/mol
• logS: -3.70024
• SlogP: 3.4413
• Reactive groups: 0

Topological Properties

• Globularity: 0.0601025
• Sterimol/B1: 3.88109
• Sterimol/B2: 4.1224
• Sterimol/B3: 4.28178
• Sterimol/B4: 6.3196
• Sterimol/L: 19.1423

Surface and Volume Properties

• Accessible surface: 628.995
• Positive charged surface: 472.736
• Negative charged surface: 156.259
• Volume: 364.625
• Hydrophobic surface: 471.335
• Hydrophilic surface: 157.66

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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