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PUBCHEM-ZINC06763661
MMsINC code: MMs03857173
Type:
Neutral
Formula:
C
2
1
H
3
6
N
2
O
4
SMILES:
OC1C2(CCC(C2(C)C)C1CC(=O)NC(C(=O)NC1CCCCC1)CO)C
InChI:
InChI=1/C21H36N2O4/c1-20(2)15-9-10-21(20,3)18(26)14(15)11-17(25)23-16(12-24)19(27)22-13-7-5-4-6-8-13/h13-16,18,24,26H,4-12H2,1-3H3,(H,22,27)(H,23,25)/t14-,15+,16+,18-,21-/m1/s1
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Potential Energy
Epot(MMFF94)=121.236 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 380.529 g/mol
logS: -3.5613
SlogP: 1.7357
Reactive groups: 0
Topological Properties
Globularity: 0.0506098
Sterimol/B1: 2.35267
Sterimol/B2: 3.66555
Sterimol/B3: 4.9735
Sterimol/B4: 5.99451
Sterimol/L: 19.5119
Surface and Volume Properties
Accessible surface: 661.336
Positive charged surface: 508.385
Negative charged surface: 152.951
Volume: 384.375
Hydrophobic surface: 472.583
Hydrophilic surface: 188.753
Pharmacophoric Properties
Hydrogen bond donors: 4
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
: no related molecules available.