MMsINC Database Search


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MMsINC code: MMs02828677

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

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

InChI:

InChI=1/C14H19NO3/c1-2-3-4-11-5-7-12(8-6-11)15-13(16)9-10-14(17)18/h5-8H,2-4,9-10H2,1H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1769 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -3.62668	SlogP: 1.49777	Reactive groups: 0

Topological Properties
Globularity: 0.0374705	Sterimol/B1: 2.25634	Sterimol/B2: 2.73675	Sterimol/B3: 4.55316
Sterimol/B4: 4.57775	Sterimol/L: 18.844

Surface and Volume Properties
Accessible surface: 517.973	Positive charged surface: 325.339	Negative charged surface: 192.634	Volume: 251.25
Hydrophobic surface: 355.698	Hydrophilic surface: 162.275

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:

MMs02828676
PUBCHEM-ZINC01870948