NCID-ZINC04743460

MMsINC code: MMs02399511

• Type: Neutral
• Formula: C₂₁H₃₄O
• SMILES: OC1CC2=CCC3C4CCC(CC)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C21H34O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h5,14,16-19,22H,4,6-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=116.469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.502 g/mol
• logS: -7.24563
• SlogP: 5.3363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0895087
• Sterimol/B1: 3.32842
• Sterimol/B2: 3.40988
• Sterimol/B3: 3.53957
• Sterimol/B4: 5.11463
• Sterimol/L: 16.2843

Surface and Volume Properties

• Accessible surface: 525.47
• Positive charged surface: 396.901
• Negative charged surface: 128.569
• Volume: 330.5
• Hydrophobic surface: 413.933
• Hydrophilic surface: 111.537

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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: 1
• Oprea's lead like rule: 1