NCID-ZINC04217347

MMsINC code: MMs02383294

• Type: Neutral
• Formula: C₂₂H₃₀O₃
• SMILES: O=C1C2C(C3CCC(C(=O)C)C3(C1)C)CC(C1=CC(=O)CCC12C)C
• InChI: InChI=1/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17-,20+,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=138.509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.479 g/mol
• logS: -4.45345
• SlogP: 4.1485
• Reactive groups: 1

Topological Properties

• Globularity: 0.123299
• Sterimol/B1: 2.47035
• Sterimol/B2: 3.66824
• Sterimol/B3: 3.71027
• Sterimol/B4: 7.34306
• Sterimol/L: 15.4988

Surface and Volume Properties

• Accessible surface: 535.472
• Positive charged surface: 346.062
• Negative charged surface: 189.411
• Volume: 341.125
• Hydrophobic surface: 394.342
• Hydrophilic surface: 141.13

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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