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PUBCHEM-ZINC02008674

 MMsINC code: MMs02847865
Type: Neutral
Formula: C21H19NO4
SMILES:   O(C)c1cc2c3CC(CCc3n(c2cc1)C(=O)c1ccccc1)C(O)=O
InChI:   InChI=1/C21H19NO4/c1-26-15-8-10-19-17(12-15)16-11-14(21(24)25)7-9-18(16)22(19)20(23)13-5-3-2-4-6-13/h2-6,8,10,12,14H,7,9,11H2,1H3,(H,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.386 g/mol  logS: -4.10029  SlogP: 3.52784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13488  Sterimol/B1: 4.05481  Sterimol/B2: 4.63255  Sterimol/B3: 6.02379
  Sterimol/B4: 8.18165  Sterimol/L: 14.2811 
 
 Surface and Volume Properties
  Accessible surface: 591.725  Positive charged surface: 367.353  Negative charged surface: 218.815  Volume: 330
  Hydrophobic surface: 461.108  Hydrophilic surface: 130.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02847866
PUBCHEM-ZINC02008674