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NCID-ZINC01717753
MMsINC code: MMs02343196
Type:
Ionized
Formula:
C
1
2
H
1
5
O
4
-
SMILES:
OC(C(O)CCC)(C(=O)[O-])c1ccccc1
InChI:
InChI=1/C12H16O4/c1-2-6-10(13)12(16,11(14)15)9-7-4-3-5-8-9/h3-5,7-8,10,13,16H,2,6H2,1H3,(H,14,15)/p-1/t10-,12-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=73.2994 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 223.248 g/mol
logS: -2.25385
SlogP: 0.0966
Reactive groups: 0
Topological Properties
Globularity: 0.118068
Sterimol/B1: 3.34447
Sterimol/B2: 3.81685
Sterimol/B3: 4.22321
Sterimol/B4: 4.40194
Sterimol/L: 13.7781
Surface and Volume Properties
Accessible surface: 437.059
Positive charged surface: 247.698
Negative charged surface: 189.361
Volume: 217.875
Hydrophobic surface: 290.614
Hydrophilic surface: 146.445
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
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:
MMs02343195
NCID-ZINC01717753