MMsINC Database Search


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MMsINC code: MMs00703852

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H19NO3/c1-2-3-6-13-9-11-14(12-10-13)19-17(20)15-7-4-5-8-16(15)18(21)22/h4-5,7-12H,2-3,6H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3102 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -5.6043	SlogP: 2.64497	Reactive groups: 0

Topological Properties
Globularity: 0.0319269	Sterimol/B1: 2.32818	Sterimol/B2: 3.64624	Sterimol/B3: 4.62096
Sterimol/B4: 5.28963	Sterimol/L: 18.9371

Surface and Volume Properties
Accessible surface: 558.342	Positive charged surface: 320.584	Negative charged surface: 237.758	Volume: 295.375
Hydrophobic surface: 438.633	Hydrophilic surface: 119.709

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00703851
CHEMBRIDGE-ZINC02184229