MMsINC Database Search


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MMsINC code: MMs01014650

Type: Ionized
Formula: C₁₇H₁₄NO₃-

SMILES:

O(C)c1cc2n(Cc3ccccc3)c(cc2cc1)C(=O)[O-]

InChI:

InChI=1/C17H15NO3/c1-21-14-8-7-13-9-16(17(19)20)18(15(13)10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.871 kcal/mol

Physical Properties
Molecular Weight: 280.303 g/mol	logS: -3.76984	SlogP: 2.3281	Reactive groups: 0

Topological Properties
Globularity: 0.0998404	Sterimol/B1: 3.28321	Sterimol/B2: 3.55312	Sterimol/B3: 3.61314
Sterimol/B4: 7.59017	Sterimol/L: 13.6158

Surface and Volume Properties
Accessible surface: 497.067	Positive charged surface: 277.381	Negative charged surface: 214.151	Volume: 272.375
Hydrophobic surface: 404.41	Hydrophilic surface: 92.657

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

search links for this molecule:

Parent related molecule:

MMs01014649
CHEMDIV-ZINC06751620