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CHEMDIV-ZINC03947421
MMsINC code: MMs00921624
Type:
Neutral
Formula:
C
2
4
H
3
0
O
4
SMILES:
O1c2cc(OCC3C4(C(CCC3=C)C(C)(C)C(O)CC4)C)ccc2C=CC1=O
InChI:
InChI=1/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20+,21+,24+/m1/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=150.208 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 382.5 g/mol
logS: -5.87959
SlogP: 4.7672
Reactive groups: 0
Topological Properties
Globularity: 0.0981622
Sterimol/B1: 2.13337
Sterimol/B2: 3.27222
Sterimol/B3: 5.97899
Sterimol/B4: 6.85142
Sterimol/L: 17.7192
Surface and Volume Properties
Accessible surface: 621.239
Positive charged surface: 391.952
Negative charged surface: 229.287
Volume: 380.75
Hydrophobic surface: 449.508
Hydrophilic surface: 171.731
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 4
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.