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NCID-ZINC04783087

 MMsINC code: MMs02405548
Type: Neutral
Formula: C23H31NO3
SMILES:   O1CCN(CC1)Cc1cc2C3C(C4CCC(=O)C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C23H31NO3/c1-23-7-6-17-18(20(23)4-5-22(23)26)3-2-15-13-21(25)16(12-19(15)17)14-24-8-10-27-11-9-24/h12-13,17-18,20,25H,2-11,14H2,1H3/t17-,18+,20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -4.27551  SlogP: 3.91597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837128  Sterimol/B1: 2.61044  Sterimol/B2: 3.03847  Sterimol/B3: 4.91323
  Sterimol/B4: 7.12944  Sterimol/L: 17.0122 
 
 Surface and Volume Properties
  Accessible surface: 612.7  Positive charged surface: 468.133  Negative charged surface: 144.567  Volume: 369.625
  Hydrophobic surface: 498.808  Hydrophilic surface: 113.892
 
 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
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Ions/Tautomers related molecules


MMs02405549
NCID-ZINC04783087