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SPECS-ZINC04905125

 MMsINC code: MMs03943707
Type: Neutral
Formula: C24H25NO3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H25NO3/c26-23(21-18-11-12-19(15-18)22(21)24(27)28)25-14-13-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,18-22H,13-15H2,(H,25,26)(H,27,28)/t18-,19+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -3.77719  SlogP: 3.8477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122494  Sterimol/B1: 2.097  Sterimol/B2: 3.41663  Sterimol/B3: 4.41161
  Sterimol/B4: 8.57409  Sterimol/L: 16.796 
 
 Surface and Volume Properties
  Accessible surface: 633.42  Positive charged surface: 408.846  Negative charged surface: 224.574  Volume: 373.125
  Hydrophobic surface: 530.836  Hydrophilic surface: 102.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03943708
SPECS-ZINC04905125