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NCID-ZINC04726464
MMsINC code: MMs02398431
Type:
Neutral
Formula:
C
2
0
H
3
4
O
3
SMILES:
OC1CCC2C3C(CCC12C)C1(CC(CO)C(O)CC1CC3)C
InChI:
InChI=1/C20H34O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h12-18,21-23H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=134.006 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 322.489 g/mol
logS: -4.32444
SlogP: 2.9693
Reactive groups: 0
Topological Properties
Globularity: 0.0989551
Sterimol/B1: 2.07772
Sterimol/B2: 3.53111
Sterimol/B3: 4.70423
Sterimol/B4: 5.78309
Sterimol/L: 15.2233
Surface and Volume Properties
Accessible surface: 532.446
Positive charged surface: 430.627
Negative charged surface: 101.819
Volume: 328.25
Hydrophobic surface: 379.834
Hydrophilic surface: 152.612
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 9
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.