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PUBCHEM-ZINC06351627

 MMsINC code: MMs03681675
Type: Neutral
Formula: C23H29NO3
SMILES:   O(CC)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C23H29NO3/c1-4-27-20-9-7-8-18(15-20)22(19-13-16(2)12-17(3)14-19)24-11-6-5-10-21(24)23(25)26/h7-9,12-15,21-22H,4-6,10-11H2,1-3H3,(H,25,26)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -5.09965  SlogP: 4.82614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192283  Sterimol/B1: 3.42374  Sterimol/B2: 5.65664  Sterimol/B3: 5.79728
  Sterimol/B4: 7.00538  Sterimol/L: 15.4193 
 
 Surface and Volume Properties
  Accessible surface: 646.591  Positive charged surface: 455.698  Negative charged surface: 190.893  Volume: 375
  Hydrophobic surface: 555.413  Hydrophilic surface: 91.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.