PUBCHEM-ZINC05764456

MMsINC code: MMs03377964

• Type: Neutral
• Formula: C₁₉H₂₄O₂
• SMILES: OC1C2(C(CC1=C)C1C(CC2)c2c(cc(O)cc2)CC1)C
• InChI: InChI=1/C19H24O2/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h4,6,10,15-18,20-21H,1,3,5,7-9H2,2H3/t15-,16-,17+,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=99.0695 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.399 g/mol
• logS: -4.20259
• SlogP: 3.77527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0813316
• Sterimol/B1: 1.969
• Sterimol/B2: 3.54716
• Sterimol/B3: 4.80617
• Sterimol/B4: 5.3438
• Sterimol/L: 15.4697

Surface and Volume Properties

• Accessible surface: 499.118
• Positive charged surface: 340.739
• Negative charged surface: 158.379
• Volume: 289.25
• Hydrophobic surface: 361.047
• Hydrophilic surface: 138.071

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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