MMsINC Database Search


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MMsINC code: MMs02639047

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)CCC(=O)[O-]

InChI:

InChI=1/C16H17NO3/c1-10-5-6-13-12(9-10)11-3-2-4-14(18)16(11)17(13)8-7-15(19)20/h5-6,9H,2-4,7-8H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5278 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -2.90631	SlogP: 1.87509	Reactive groups: 0

Topological Properties
Globularity: 0.0708251	Sterimol/B1: 3.05064	Sterimol/B2: 3.05444	Sterimol/B3: 6.07855
Sterimol/B4: 6.1224	Sterimol/L: 12.1146

Surface and Volume Properties
Accessible surface: 492.971	Positive charged surface: 288.321	Negative charged surface: 199.021	Volume: 260.125
Hydrophobic surface: 361.96	Hydrophilic surface: 131.011

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

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:

MMs02639046
PUBCHEM-ZINC00203372