NCID-ZINC05732159

MMsINC code: MMs02491386

• Type: Neutral
• Formula: C₁₈H₁₈O₅
• SMILES: O(C)c1cc2c3c(ccc2cc1)C(CC(O)=O)C(CC3)C(O)=O
• InChI: InChI=1/C18H18O5/c1-23-11-4-2-10-3-5-13-12(15(10)8-11)6-7-14(18(21)22)16(13)9-17(19)20/h2-5,8,14,16H,6-7,9H2,1H3,(H,19,20)(H,21,22)/t14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=72.9226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.337 g/mol
• logS: -3.5519
• SlogP: 3.05367
• Reactive groups: 0

Topological Properties

• Globularity: 0.0774029
• Sterimol/B1: 3.49337
• Sterimol/B2: 3.69285
• Sterimol/B3: 3.76219
• Sterimol/B4: 5.84451
• Sterimol/L: 14.9685

Surface and Volume Properties

• Accessible surface: 519.672
• Positive charged surface: 332.709
• Negative charged surface: 175.869
• Volume: 286.75
• Hydrophobic surface: 351.361
• Hydrophilic surface: 168.311

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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