ACROSORGANICS-ZINC03860956

MMsINC code: MMs00015665

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)CO
• InChI: InChI=1/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=137.577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -4.59288
• SlogP: 2.8108
• Reactive groups: 1

Topological Properties

• Globularity: 0.119358
• Sterimol/B1: 1.99356
• Sterimol/B2: 3.29556
• Sterimol/B3: 5.284
• Sterimol/B4: 5.64486
• Sterimol/L: 15.4368

Surface and Volume Properties

• Accessible surface: 534.89
• Positive charged surface: 361.082
• Negative charged surface: 173.808
• Volume: 338.625
• Hydrophobic surface: 357.836
• Hydrophilic surface: 177.054

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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