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NCID-ZINC01614710

 MMsINC code: MMs02264514
Type: Neutral
Formula: C30H31NO4
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)CNCC(O)c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C30H31NO4/c1-33-29-17-12-25(18-30(29)35-22-24-10-6-3-7-11-24)19-31-20-28(32)26-13-15-27(16-14-26)34-21-23-8-4-2-5-9-23/h2-18,28,31-32H,19-22H2,1H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.581 g/mol  logS: -6.37768  SlogP: 6.5711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029359  Sterimol/B1: 2.01235  Sterimol/B2: 3.54228  Sterimol/B3: 4.41355
  Sterimol/B4: 10.3409  Sterimol/L: 25.1031 
 
 Surface and Volume Properties
  Accessible surface: 877.051  Positive charged surface: 555.759  Negative charged surface: 321.292  Volume: 478.625
  Hydrophobic surface: 791.931  Hydrophilic surface: 85.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02264515
NCID-ZINC01614710