NCID-ZINC04721188

MMsINC code: MMs02396950

• Type: Neutral
• Formula: C₁₈H₂₂O₃
• SMILES: OC1C2(C(CC1=O)C1C(CC2)c2c(cc(O)cc2)CC1)C
• InChI: InChI=1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=101.053 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.371 g/mol
• logS: -4.02812
• SlogP: 2.78817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0937675
• Sterimol/B1: 1.969
• Sterimol/B2: 3.57254
• Sterimol/B3: 4.78662
• Sterimol/B4: 5.06598
• Sterimol/L: 14.6896

Surface and Volume Properties

• Accessible surface: 482.148
• Positive charged surface: 323.879
• Negative charged surface: 158.269
• Volume: 276.5
• Hydrophobic surface: 331.336
• Hydrophilic surface: 150.812

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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