NCID-ZINC04743089

MMsINC code: MMs02399374

• Type: Neutral
• Formula: C₁₉H₂₃NO₃
• SMILES: O(C)c1cc2CCC3C4C\C(=N\O)\C(=O)C4(CCC3c2cc1)C
• InChI: InChI=1/C19H23NO3/c1-19-8-7-14-13-6-4-12(23-2)9-11(13)3-5-15(14)16(19)10-17(20-22)18(19)21/h4,6,9,14-16,22H,3,5,7-8,10H2,1-2H3/b20-17+/t14-,15-,16+,19+/m1/s1

Potential Energy
Epot(MMFF94)=130.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.397 g/mol
• logS: -4.46971
• SlogP: 3.56047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0632896
• Sterimol/B1: 1.969
• Sterimol/B2: 3.54478
• Sterimol/B3: 4.89037
• Sterimol/B4: 5.88523
• Sterimol/L: 17.3855

Surface and Volume Properties

• Accessible surface: 530.389
• Positive charged surface: 362.135
• Negative charged surface: 168.254
• Volume: 302
• Hydrophobic surface: 382.77
• Hydrophilic surface: 147.619

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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