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ENAMINE-ZINC03319900
MMsINC code: MMs01369579
Type:
Neutral
Formula:
C
1
9
H
2
1
NO
5
SMILES:
O1c2c(cccc2)C(=O)C=C1C(OCC(=O)NC1CCCCC1C)=O
InChI:
InChI=1/C19H21NO5/c1-12-6-2-4-8-14(12)20-18(22)11-24-19(23)17-10-15(21)13-7-3-5-9-16(13)25-17/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3,(H,20,22)/t12-,14-/m1/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=67.0159 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 343.379 g/mol
logS: -5.03424
SlogP: 2.3837
Reactive groups: 1
Topological Properties
Globularity: 0.0387603
Sterimol/B1: 2.25739
Sterimol/B2: 3.36304
Sterimol/B3: 5.30335
Sterimol/B4: 6.46329
Sterimol/L: 18.3242
Surface and Volume Properties
Accessible surface: 619.084
Positive charged surface: 392.807
Negative charged surface: 226.278
Volume: 324.625
Hydrophobic surface: 473.613
Hydrophilic surface: 145.471
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 0
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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Ions/Tautomers related molecules
: no related molecules available.