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NANOSIN-ZINC01020907

 MMsINC code: MMs02193392
Type: Neutral
Formula: C25H21NO3
SMILES:   OC(=O)C(CC(=O)c1ccccc1)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C25H21NO3/c27-24(19-11-5-2-6-12-19)15-21(25(28)29)22-17-26(16-18-9-3-1-4-10-18)23-14-8-7-13-20(22)23/h1-14,17,21H,15-16H2,(H,28,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.447 g/mol  logS: -5.22329  SlogP: 5.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107488  Sterimol/B1: 3.15728  Sterimol/B2: 4.12306  Sterimol/B3: 5.27977
  Sterimol/B4: 8.80787  Sterimol/L: 18.1427 
 
 Surface and Volume Properties
  Accessible surface: 657.371  Positive charged surface: 368.417  Negative charged surface: 284.478  Volume: 377.25
  Hydrophobic surface: 549.969  Hydrophilic surface: 107.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02193393
NANOSIN-ZINC01020907