MMsINC Database Search


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MMsINC code: MMs02543873

Type: Ionized
Formula: C₁₇H₁₂NO₃-

SMILES:

O=C(c1[nH]c2c(cccc2)c1C(=O)[O-])c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1046 kcal/mol

Physical Properties
Molecular Weight: 278.287 g/mol	logS: -4.60428	SlogP: 2.07082	Reactive groups: 0

Topological Properties
Globularity: 0.0586211	Sterimol/B1: 2.58098	Sterimol/B2: 3.31572	Sterimol/B3: 4.59104
Sterimol/B4: 5.62177	Sterimol/L: 15.6067

Surface and Volume Properties
Accessible surface: 487.667	Positive charged surface: 242.393	Negative charged surface: 240.635	Volume: 263.25
Hydrophobic surface: 364.159	Hydrophilic surface: 123.508

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02543872
OAKWOOD-ZINC02510914