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CHEMDIV-ZINC02497322

 MMsINC code: MMs00881773
Type: Neutral
Formula: C20H19NO4
SMILES:   OC(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)NCCO)cccc3
InChI:   InChI=1/C20H19NO4/c22-10-9-21-19(23)17-15-11-5-1-3-7-13(11)16(18(17)20(24)25)14-8-4-2-6-12(14)15/h1-8,15-18,22H,9-10H2,(H,21,23)(H,24,25)/t15-,16+,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -2.72203  SlogP: 1.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228091  Sterimol/B1: 2.18475  Sterimol/B2: 3.4098  Sterimol/B3: 5.35967
  Sterimol/B4: 8.7582  Sterimol/L: 14.2999 
 
 Surface and Volume Properties
  Accessible surface: 544.779  Positive charged surface: 371.793  Negative charged surface: 172.986  Volume: 313.875
  Hydrophobic surface: 416.929  Hydrophilic surface: 127.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00881774
CHEMDIV-ZINC02497322