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IBS-ZINC04043631

 MMsINC code: MMs01877416
Type: Neutral
Formula: C27H37NO3
SMILES:   O1CCC(CC1C(C)C)(CCN(Cc1ccc(OC)cc1)C(=O)C)c1ccc(cc1)C
InChI:   InChI=1/C27H37NO3/c1-20(2)26-18-27(15-17-31-26,24-10-6-21(3)7-11-24)14-16-28(22(4)29)19-23-8-12-25(30-5)13-9-23/h6-13,20,26H,14-19H2,1-5H3/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.597 g/mol  logS: -5.16271  SlogP: 5.78162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320348  Sterimol/B1: 2.30316  Sterimol/B2: 2.51863  Sterimol/B3: 7.47997
  Sterimol/B4: 11.1123  Sterimol/L: 15.4028 
 
 Surface and Volume Properties
  Accessible surface: 721.523  Positive charged surface: 505.5  Negative charged surface: 216.024  Volume: 449.25
  Hydrophobic surface: 635.589  Hydrophilic surface: 85.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.