MMsINC Database Search


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MMsINC code: MMs03452022

Type: Ionized
Formula: C₁₄H₁₂NO₃-

SMILES:

Oc1cc(NCc2ccccc2)ccc1C(=O)[O-]

InChI:

InChI=1/C14H13NO3/c16-13-8-11(6-7-12(13)14(17)18)15-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9914 kcal/mol

Physical Properties
Molecular Weight: 242.254 g/mol	logS: -2.81714	SlogP: 1.6342	Reactive groups: 0

Topological Properties
Globularity: 0.051161	Sterimol/B1: 3.19181	Sterimol/B2: 3.24956	Sterimol/B3: 3.31783
Sterimol/B4: 4.23312	Sterimol/L: 15.5585

Surface and Volume Properties
Accessible surface: 463.815	Positive charged surface: 238.718	Negative charged surface: 225.097	Volume: 230.125
Hydrophobic surface: 331.907	Hydrophilic surface: 131.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03452021
PUBCHEM-ZINC05934209