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LOPAC-ZINC01561184

 MMsINC code: MMs02125515
Type: Neutral
Formula: C17H17NO3
SMILES:   Oc1c2-c3cc(O)cc4CCN(C(Cc2ccc1O)c34)C
InChI:   InChI=1/C17H17NO3/c1-18-5-4-10-6-11(19)8-12-15(10)13(18)7-9-2-3-14(20)17(21)16(9)12/h2-3,6,8,13,19-21H,4-5,7H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -2.9646  SlogP: 2.65094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462494  Sterimol/B1: 2.17989  Sterimol/B2: 2.91093  Sterimol/B3: 3.21683
  Sterimol/B4: 9.00747  Sterimol/L: 12.9642 
 
 Surface and Volume Properties
  Accessible surface: 477.995  Positive charged surface: 332.689  Negative charged surface: 136.227  Volume: 266.5
  Hydrophobic surface: 344.026  Hydrophilic surface: 133.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02125516
LOPAC-ZINC01561184