PUBCHEM-ZINC01200079

MMsINC code: MMs02786824

• Type: Neutral
• Formula: C₁₉H₂₇NO₃
• SMILES: O(C)c1cc(ccc1OC)CC(=O)NC(C)C1C2CC(C1)CC2
• InChI: InChI=1/C19H27NO3/c1-12(16-9-13-4-6-15(16)8-13)20-19(21)11-14-5-7-17(22-2)18(10-14)23-3/h5,7,10,12-13,15-16H,4,6,8-9,11H2,1-3H3,(H,20,21)/t12-,13+,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=99.7451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.429 g/mol
• logS: -4.608
• SlogP: 3.18717
• Reactive groups: 0

Topological Properties

• Globularity: 0.0589312
• Sterimol/B1: 2.7496
• Sterimol/B2: 3.02378
• Sterimol/B3: 4.58642
• Sterimol/B4: 6.48016
• Sterimol/L: 17.3702

Surface and Volume Properties

• Accessible surface: 603.016
• Positive charged surface: 472.994
• Negative charged surface: 130.022
• Volume: 329
• Hydrophobic surface: 536.119
• Hydrophilic surface: 66.897

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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