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NCID-ZINC01648842

 MMsINC code: MMs02288901
Type: Neutral
Formula: C30H29NO6
SMILES:   O(C)c1ccc(cc1)C1(O)CCC2(CC1C(=O)c1ccc(OC)cc1)CC(=O)Nc1c(cccc
1)C2=O
InChI:   InChI=1/C30H29NO6/c1-36-21-11-7-19(8-12-21)27(33)24-17-29(15-16-30(24,35)20-9-13-22(37-2)14-10-20)18-26(32)31-25-6-4-3-5-23(25)28(29)34/h3-14,24,35H,15-18H2,1-2H3,(H,31,32)/t24-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.563 g/mol  logS: -5.82968  SlogP: 5.0974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24226  Sterimol/B1: 2.4091  Sterimol/B2: 3.42273  Sterimol/B3: 5.82591
  Sterimol/B4: 12.0326  Sterimol/L: 16.3227 
 
 Surface and Volume Properties
  Accessible surface: 744.623  Positive charged surface: 480.01  Negative charged surface: 264.613  Volume: 467.125
  Hydrophobic surface: 610.078  Hydrophilic surface: 134.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.