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PUBCHEM-ZINC02383885

 MMsINC code: MMs02886331
Type: Ionized
Formula: C23H24NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC1CCCC1)C(=O)[O-]
InChI:   InChI=1/C23H25NO4/c25-22(26)21(13-15-7-1-2-8-15)24-23(27)28-14-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,15,20-21H,1-2,7-8,13-14H2,(H,24,27)(H,25,26)/p-1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.448 g/mol  logS: -6.83675  SlogP: 3.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144064  Sterimol/B1: 3.08022  Sterimol/B2: 3.88241  Sterimol/B3: 6.83642
  Sterimol/B4: 7.08365  Sterimol/L: 15.8899 
 
 Surface and Volume Properties
  Accessible surface: 663.305  Positive charged surface: 395.57  Negative charged surface: 258.316  Volume: 370.875
  Hydrophobic surface: 544.063  Hydrophilic surface: 119.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02886330
PUBCHEM-ZINC02383885