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ASINEX-ZINC00966932
MMsINC code: MMs00226545
Type:
Neutral
Formula:
C
1
6
H
2
1
NO
3
SMILES:
OC(=O)C1CCCCC1C(=O)NC(C)c1ccccc1
InChI:
InChI=1/C16H21NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3,(H,17,18)(H,19,20)/t11-,13-,14-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=30.0542 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 275.348 g/mol
logS: -2.94984
SlogP: 2.8503
Reactive groups: 0
Topological Properties
Globularity: 0.109055
Sterimol/B1: 1.99478
Sterimol/B2: 4.81142
Sterimol/B3: 4.95409
Sterimol/B4: 5.59103
Sterimol/L: 14.504
Surface and Volume Properties
Accessible surface: 517.889
Positive charged surface: 334.505
Negative charged surface: 183.384
Volume: 277.5
Hydrophobic surface: 399.377
Hydrophilic surface: 118.512
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
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
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Ions/Tautomers related molecules
MMs00226546
ASINEX-ZINC00966932