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ACROSORGANICS-ZINC04284484

 MMsINC code: MMs00018137
Type: Ionized
Formula: C16H18NO7-
SMILES:   O(C(C(OC(=O)C)C(=O)[O-])C(=O)NCc1ccc(cc1)C)C(=O)C
InChI:   InChI=1/C16H19NO7/c1-9-4-6-12(7-5-9)8-17-15(20)13(23-10(2)18)14(16(21)22)24-11(3)19/h4-7,13-14H,8H2,1-3H3,(H,17,20)(H,21,22)/p-1/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=35.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.32 g/mol  logS: -3.09228  SlogP: -0.50908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721668  Sterimol/B1: 3.18232  Sterimol/B2: 4.12795  Sterimol/B3: 4.16649
  Sterimol/B4: 5.79681  Sterimol/L: 16.2062 
 
 Surface and Volume Properties
  Accessible surface: 583.234  Positive charged surface: 312.893  Negative charged surface: 270.341  Volume: 306.375
  Hydrophobic surface: 398.379  Hydrophilic surface: 184.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00018136
ACROSORGANICS-ZINC04284484