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CHEMSTAR-ZINC04237652
MMsINC code: MMs01111897
Type:
Neutral
Formula:
C
2
0
H
2
1
NO
4
SMILES:
O1C23C(C(C1C=C2)C(O)=O)C(=O)N(C3CC(C)=C)c1cc(ccc1)C
InChI:
InChI=1/C20H21NO4/c1-11(2)9-15-20-8-7-14(25-20)16(19(23)24)17(20)18(22)21(15)13-6-4-5-12(3)10-13/h4-8,10,14-17H,1,9H2,2-3H3,(H,23,24)/t14-,15-,16+,17-,20-/m1/s1
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Potential Energy
Epot(MMFF94)=143.928 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 339.391 g/mol
logS: -3.58068
SlogP: 2.70082
Reactive groups: 0
Topological Properties
Globularity: 0.199845
Sterimol/B1: 2.38222
Sterimol/B2: 3.88241
Sterimol/B3: 5.35551
Sterimol/B4: 8.45904
Sterimol/L: 13.4143
Surface and Volume Properties
Accessible surface: 554.053
Positive charged surface: 347.89
Negative charged surface: 206.163
Volume: 323.25
Hydrophobic surface: 400.135
Hydrophilic surface: 153.918
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 5
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
MMs01111898
CHEMSTAR-ZINC04237652