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OAKWOOD-ZINC02386927

 MMsINC code: MMs02543551
Type: Neutral
Formula: C27H24N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1c2c([nH]c1)cccc2)CC(O)=
O
InChI:   InChI=1/C27H24N2O4/c30-26(31)14-18(13-17-15-28-25-12-6-5-7-19(17)25)29-27(32)33-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,15,18,24,28H,13-14,16H2,(H,29,32)(H,30,31)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.499 g/mol  logS: -6.08967  SlogP: 5.09237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163886  Sterimol/B1: 2.45183  Sterimol/B2: 3.66184  Sterimol/B3: 7.03143
  Sterimol/B4: 9.41554  Sterimol/L: 16.0185 
 
 Surface and Volume Properties
  Accessible surface: 726.692  Positive charged surface: 413.729  Negative charged surface: 301.236  Volume: 421
  Hydrophobic surface: 564.514  Hydrophilic surface: 162.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02543552
OAKWOOD-ZINC02386927