MMsINC Database Search


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MMsINC code: MMs00529256

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1ccc(cc1)CCCC

InChI:

InChI=1/C18H19NO3/c1-2-3-4-13-5-7-14(8-6-13)17(20)19-16-11-9-15(10-12-16)18(21)22/h5-12H,2-4H2,1H3,(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)=54.6865 kcal/mol

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

Topological Properties
Globularity: 0.0291219	Sterimol/B1: 2.40327	Sterimol/B2: 3.73946	Sterimol/B3: 3.85541
Sterimol/B4: 4.57995	Sterimol/L: 20.2704

Surface and Volume Properties
Accessible surface: 581.282	Positive charged surface: 323.026	Negative charged surface: 258.255	Volume: 297.125
Hydrophobic surface: 430.676	Hydrophilic surface: 150.606

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:

MMs00529255
CHEMBLOCK-ZINC02027958