MMsINC Database Search


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MMsINC code: MMs03032348

Type: Ionized
Formula: C₁₆H₁₉O₂-

SMILES:

O=C([O-])C1CCc2c1ccc(c2)C1CCCCC1

InChI:

InChI=1/C16H20O2/c17-16(18)15-9-7-13-10-12(6-8-14(13)15)11-4-2-1-3-5-11/h6,8,10-11,15H,1-5,7,9H2,(H,17,18)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3312 kcal/mol

Physical Properties
Molecular Weight: 243.326 g/mol	logS: -5.19783	SlogP: 2.51397	Reactive groups: 0

Topological Properties
Globularity: 0.100947	Sterimol/B1: 2.95392	Sterimol/B2: 3.31063	Sterimol/B3: 4.14407
Sterimol/B4: 5.3362	Sterimol/L: 13.9555

Surface and Volume Properties
Accessible surface: 471.972	Positive charged surface: 323.857	Negative charged surface: 148.115	Volume: 251.875
Hydrophobic surface: 394.849	Hydrophilic surface: 77.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs03032347
PUBCHEM-ZINC03643906