MMsINC Database Search


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MMsINC code: MMs00849774

Type: Ionized
Formula: C₁₇H₁₂NO₅-

SMILES:

Oc1ccc(cc1)CC(N1C(=O)c2c(cccc2)C1=O)C(=O)[O-]

InChI:

InChI=1/C17H13NO5/c19-11-7-5-10(6-8-11)9-14(17(22)23)18-15(20)12-3-1-2-4-13(12)16(18)21/h1-8,14,19H,9H2,(H,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4394 kcal/mol

Physical Properties
Molecular Weight: 310.285 g/mol	logS: -3.65844	SlogP: 0.34937	Reactive groups: 0

Topological Properties
Globularity: 0.241562	Sterimol/B1: 3.5169	Sterimol/B2: 3.96255	Sterimol/B3: 4.58552
Sterimol/B4: 7.70365	Sterimol/L: 11.8429

Surface and Volume Properties
Accessible surface: 504.673	Positive charged surface: 246.501	Negative charged surface: 258.172	Volume: 275.5
Hydrophobic surface: 324.264	Hydrophilic surface: 180.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00849773
CHEMDIV-ZINC00378451