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ACROSORGANICS-ZINC02387089

 MMsINC code: MMs00013547
Type: Neutral
Formula: C10H13NO3
SMILES:   OC(=O)C(N)(Cc1ccccc1)CO
InChI:   InChI=1/C10H13NO3/c11-10(7-12,9(13)14)6-8-4-2-1-3-5-8/h1-5,12H,6-7,11H2,(H,13,14)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -0.90457  SlogP: 0.00347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138265  Sterimol/B1: 2.87718  Sterimol/B2: 3.56959  Sterimol/B3: 3.736
  Sterimol/B4: 4.45323  Sterimol/L: 12.0867 
 
 Surface and Volume Properties
  Accessible surface: 384.593  Positive charged surface: 242.282  Negative charged surface: 142.311  Volume: 186.375
  Hydrophobic surface: 223.5  Hydrophilic surface: 161.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00013548
ACROSORGANICS-ZINC02387089