NCID-ZINC04984548

MMsINC code: MMs02424399

• Type: Neutral
• Formula: C₁₃H₁₈O₃
• SMILES: O=C1C=CC2(C(CC(CC2)C(O)=O)C1C)C
• InChI: InChI=1/C13H18O3/c1-8-10-7-9(12(15)16)3-5-13(10,2)6-4-11(8)14/h4,6,8-10H,3,5,7H2,1-2H3,(H,15,16)/t8-,9-,10-,13-/m1/s1

Potential Energy
Epot(MMFF94)=58.5188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 222.284 g/mol
• logS: -2.14164
• SlogP: 2.2686
• Reactive groups: 1

Topological Properties

• Globularity: 0.351365
• Sterimol/B1: 1.969
• Sterimol/B2: 3.2243
• Sterimol/B3: 3.8925
• Sterimol/B4: 6.43617
• Sterimol/L: 10.6754

Surface and Volume Properties

• Accessible surface: 396.065
• Positive charged surface: 256.582
• Negative charged surface: 139.483
• Volume: 216.25
• Hydrophobic surface: 242.694
• Hydrophilic surface: 153.371

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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