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NCID-ZINC05340889
MMsINC code: MMs02453309
Type:
Neutral
Formula:
C
2
1
H
2
8
O
2
SMILES:
OC1CC2=CC=C3C4CCC(C(=O)C)C4(CC=C3C2(CC1)C)C
InChI:
InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,9,15,17-18,23H,6-8,10-12H2,1-3H3/t15-,17+,18-,20-,21+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=104.464 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 312.453 g/mol
logS: -4.06923
SlogP: 4.3555
Reactive groups: 0
Topological Properties
Globularity: 0.0948885
Sterimol/B1: 2.18191
Sterimol/B2: 3.23865
Sterimol/B3: 3.91283
Sterimol/B4: 6.51629
Sterimol/L: 15.2118
Surface and Volume Properties
Accessible surface: 522.599
Positive charged surface: 359.225
Negative charged surface: 163.374
Volume: 320.75
Hydrophobic surface: 415.041
Hydrophilic surface: 107.558
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
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.