MMsINC Database Search


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MMsINC code: MMs02542775

Type: Ionized
Formula: C₁₄H₈NO₃-

SMILES:

o1c2c(nc1-c1ccccc1)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C14H9NO3/c16-14(17)10-6-7-12-11(8-10)15-13(18-12)9-4-2-1-3-5-9/h1-8H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0452 kcal/mol

Physical Properties
Molecular Weight: 238.222 g/mol	logS: -4.9304	SlogP: 1.8583	Reactive groups: 0

Topological Properties
Globularity: 1.13252e-08	Sterimol/B1: 2.0973	Sterimol/B2: 2.09784	Sterimol/B3: 3.82838
Sterimol/B4: 4.38121	Sterimol/L: 15.4973

Surface and Volume Properties
Accessible surface: 445.92	Positive charged surface: 209.147	Negative charged surface: 236.773	Volume: 218.5
Hydrophobic surface: 316.046	Hydrophilic surface: 129.874

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

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Parent related molecule:

MMs02542774
OAKWOOD-ZINC00257564