MMsINC Database Search


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MMsINC code: MMs03068882

Type: Ionized
Formula: C₁₇H₁₄NO₃-

SMILES:

O(CC)c1ccc(cc1)-c1cn2c(C=CC=C2)c1C(=O)[O-]

InChI:

InChI=1/C17H15NO3/c1-2-21-13-8-6-12(7-9-13)14-11-18-10-4-3-5-15(18)16(14)17(19)20/h3-11H,2H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2522 kcal/mol

Physical Properties
Molecular Weight: 280.303 g/mol	logS: -3.80964	SlogP: 2.4148	Reactive groups: 0

Topological Properties
Globularity: 0.0340605	Sterimol/B1: 2.93304	Sterimol/B2: 3.30695	Sterimol/B3: 4.01803
Sterimol/B4: 4.86775	Sterimol/L: 17.1422

Surface and Volume Properties
Accessible surface: 522.571	Positive charged surface: 286.309	Negative charged surface: 236.262	Volume: 272.125
Hydrophobic surface: 403.185	Hydrophilic surface: 119.386

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:

MMs03068881
PUBCHEM-ZINC03748398