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ACROSORGANICS-ZINC01735316

 MMsINC code: MMs00011759
Type: Neutral
Formula: C15H18N2O3
SMILES:   O(C(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.62512  SlogP: 1.77817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462552  Sterimol/B1: 2.95628  Sterimol/B2: 3.11387  Sterimol/B3: 4.1036
  Sterimol/B4: 6.38616  Sterimol/L: 15.6715 
 
 Surface and Volume Properties
  Accessible surface: 502.834  Positive charged surface: 330.103  Negative charged surface: 169.737  Volume: 266.25
  Hydrophobic surface: 370.961  Hydrophilic surface: 131.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.