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PUBCHEM-ZINC01280241

 MMsINC code: MMs02792813
Type: Ionized
Formula: C21H32NO5+
SMILES:   O1CCC(CC1(C)C)C(O)CC1[NH+](CCc2c1c(OC)c1OCOc1c2)C
InChI:   InChI=1/C21H31NO5/c1-21(2)11-14(6-8-27-21)16(23)10-15-18-13(5-7-22(15)3)9-17-19(20(18)24-4)26-12-25-17/h9,14-16,23H,5-8,10-12H2,1-4H3/p+1/t14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.489 g/mol  logS: -2.84629  SlogP: 1.58747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228839  Sterimol/B1: 2.62254  Sterimol/B2: 4.65837  Sterimol/B3: 7.14004
  Sterimol/B4: 7.46962  Sterimol/L: 14.8403 
 
 Surface and Volume Properties
  Accessible surface: 629.94  Positive charged surface: 536.278  Negative charged surface: 93.6619  Volume: 375.875
  Hydrophobic surface: 510.622  Hydrophilic surface: 119.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02792812
PUBCHEM-ZINC01280241