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PUBCHEM-ZINC02006756

 MMsINC code: MMs02846758
Type: Neutral
Formula: C23H29NO4
SMILES:   O(C)c1c2-c3c(CC4N(CCc(cc1OC)c24)CCCC)ccc(O)c3OC
InChI:   InChI=1/C23H29NO4/c1-5-6-10-24-11-9-15-13-18(26-2)23(28-4)21-19(15)16(24)12-14-7-8-17(25)22(27-3)20(14)21/h7-8,13,16,25H,5-6,9-12H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -4.88384  SlogP: 4.43584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720915  Sterimol/B1: 3.25993  Sterimol/B2: 4.21199  Sterimol/B3: 6.58056
  Sterimol/B4: 6.70774  Sterimol/L: 16.2209 
 
 Surface and Volume Properties
  Accessible surface: 645.493  Positive charged surface: 523.571  Negative charged surface: 119.171  Volume: 377.25
  Hydrophobic surface: 576.357  Hydrophilic surface: 69.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02846759
PUBCHEM-ZINC02006756