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PUBCHEM-ZINC06018972

 MMsINC code: MMs03494504
Type: Neutral
Formula: C20H23NO3
SMILES:   O1C2C34C(C(N(CC3)CC=C)Cc3c4c1c(OC)cc3)C=CC2O
InChI:   InChI=1/C20H23NO3/c1-3-9-21-10-8-20-13-5-6-15(22)19(20)24-18-16(23-2)7-4-12(17(18)20)11-14(13)21/h3-7,13-15,19,22H,1,8-11H2,2H3/t13-,14+,15-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -2.55583  SlogP: 2.05727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191685  Sterimol/B1: 2.42954  Sterimol/B2: 3.73799  Sterimol/B3: 4.52679
  Sterimol/B4: 7.61174  Sterimol/L: 15.2925 
 
 Surface and Volume Properties
  Accessible surface: 528.876  Positive charged surface: 393.665  Negative charged surface: 135.211  Volume: 315.5
  Hydrophobic surface: 393.188  Hydrophilic surface: 135.688
 
 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


MMs03494505
PUBCHEM-ZINC06018972