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NANOSIN-ZINC01513359

MMsINC code: MMs02197761

Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1cc2c(cc1)cccc2
InChI:   InChI=1/C18H19NO3/c20-17(15-7-3-4-8-16(15)18(21)22)19-14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11,15-16H,3-4,7-8H2,(H,19,20)(H,21,22)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -4.55647  SlogP: 3.6693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740033  Sterimol/B1: 3.43563  Sterimol/B2: 3.84463  Sterimol/B3: 4.43039
  Sterimol/B4: 4.81799  Sterimol/L: 16.4277 
 
 Surface and Volume Properties
  Accessible surface: 534.367  Positive charged surface: 331.132  Negative charged surface: 192.648  Volume: 287.5
  Hydrophobic surface: 431.874  Hydrophilic surface: 102.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02197762
NANOSIN-ZINC01513359