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OTAVA-ZINC01749968

 MMsINC code: MMs02561271
Type: Ionized
Formula: C27H28NO8-
SMILES:   O1c2c(ccc(OCC(=O)NCCCCCC(=O)[O-])c2)C(=O)C(c2cc3OCCCOc3cc2)=
C1C
InChI:   InChI=1/C27H29NO8/c1-17-26(18-7-10-21-23(14-18)34-13-5-12-33-21)27(32)20-9-8-19(15-22(20)36-17)35-16-24(29)28-11-4-2-3-6-25(30)31/h7-10,14-15H,2-6,11-13,16H2,1H3,(H,28,29)(H,30,31)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.52 g/mol  logS: -5.98328  SlogP: 2.6595  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0156467  Sterimol/B1: 2.12744  Sterimol/B2: 3.1825  Sterimol/B3: 4.95257
  Sterimol/B4: 6.58717  Sterimol/L: 29.2033 
 
 Surface and Volume Properties
  Accessible surface: 845.383  Positive charged surface: 564.373  Negative charged surface: 281.01  Volume: 460.25
  Hydrophobic surface: 634.022  Hydrophilic surface: 211.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02561270
OTAVA-ZINC01749968