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NCID-ZINC05065207
MMsINC code: MMs02436639
Type:
Neutral
Formula:
C
1
9
H
2
2
O
2
SMILES:
OC(=O)C1CCCCC1C(C)c1cc2c(cc1)cccc2
InChI:
InChI=1/C19H22O2/c1-13(17-8-4-5-9-18(17)19(20)21)15-11-10-14-6-2-3-7-16(14)12-15/h2-3,6-7,10-13,17-18H,4-5,8-9H2,1H3,(H,20,21)/t13-,17-,18+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=69.1198 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 282.383 g/mol
logS: -5.85138
SlogP: 4.8343
Reactive groups: 0
Topological Properties
Globularity: 0.270364
Sterimol/B1: 2.24828
Sterimol/B2: 2.84006
Sterimol/B3: 6.93782
Sterimol/B4: 6.94691
Sterimol/L: 13.0062
Surface and Volume Properties
Accessible surface: 501.639
Positive charged surface: 316.95
Negative charged surface: 175.765
Volume: 290.375
Hydrophobic surface: 412.639
Hydrophilic surface: 89
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs02436640
NCID-ZINC05065207