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NCID-ZINC04726323
MMsINC code: MMs02398319
Type:
Neutral
Formula:
C
2
1
H
3
5
NO
2
SMILES:
OC1CCC2C3C(CCC12C)C1(C(CC(NC(=O)C)CC1)CC3)C
InChI:
InChI=1/C21H35NO2/c1-13(23)22-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(24)21(17,3)11-9-18(16)20/h14-19,24H,4-12H2,1-3H3,(H,22,23)/t14-,15+,16+,17-,18+,19+,20-,21-/m1/s1
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Potential Energy
Epot(MMFF94)=127.617 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 333.516 g/mol
logS: -5.03489
SlogP: 3.8947
Reactive groups: 0
Topological Properties
Globularity: 0.206412
Sterimol/B1: 2.01763
Sterimol/B2: 4.03685
Sterimol/B3: 4.63924
Sterimol/B4: 7.69919
Sterimol/L: 14.4415
Surface and Volume Properties
Accessible surface: 553.588
Positive charged surface: 411.141
Negative charged surface: 142.447
Volume: 348
Hydrophobic surface: 444.701
Hydrophilic surface: 108.887
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 8
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.