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PUBCHEM-ZINC05966764

 MMsINC code: MMs03466543
Type: Neutral
Formula: C24H25NO3
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(OCc1ccccc1)cc3)C=CC2O
InChI:   InChI=1/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18-,19+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -3.8275  SlogP: 3.33787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893369  Sterimol/B1: 2.84412  Sterimol/B2: 3.70952  Sterimol/B3: 3.87467
  Sterimol/B4: 7.41758  Sterimol/L: 17.5867 
 
 Surface and Volume Properties
  Accessible surface: 613.46  Positive charged surface: 439.286  Negative charged surface: 174.174  Volume: 361.375
  Hydrophobic surface: 529.682  Hydrophilic surface: 83.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03466544
PUBCHEM-ZINC05966764