NCID-ZINC04984549

MMsINC code: MMs02424401

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=48.5212 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: 0.344493
• Sterimol/B1: 2.26889
• Sterimol/B2: 2.76607
• Sterimol/B3: 4.39379
• Sterimol/B4: 5.83586
• Sterimol/L: 11.0853

Surface and Volume Properties

• Accessible surface: 394.939
• Positive charged surface: 253.463
• Negative charged surface: 141.477
• Volume: 218.875
• Hydrophobic surface: 236.163
• Hydrophilic surface: 158.776

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