MMsINC Database Search


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MMsINC code: MMs02740409

Type: Ionized
Formula: C₁₇H₁₂NO₃-

SMILES:

Oc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H13NO3/c1-10-2-7-15-13(8-10)14(17(20)21)9-16(18-15)11-3-5-12(19)6-4-11/h2-9,19H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4825 kcal/mol

Physical Properties
Molecular Weight: 278.287 g/mol	logS: -4.71042	SlogP: 2.27932	Reactive groups: 0

Topological Properties
Globularity: 0.0187055	Sterimol/B1: 2.51055	Sterimol/B2: 3.14983	Sterimol/B3: 3.8029
Sterimol/B4: 6.30308	Sterimol/L: 15.7674

Surface and Volume Properties
Accessible surface: 498.563	Positive charged surface: 246.222	Negative charged surface: 242.196	Volume: 261.625
Hydrophobic surface: 351.078	Hydrophilic surface: 147.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02740408
PUBCHEM-ZINC00874152