MMsINC Database Search


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MMsINC code: MMs00002266

Type: Ionized
Formula: C₁₄H₁₀NO₃-

SMILES:

O(C)c1c2c(c3cc([nH]c3c1)C(=O)[O-])cccc2

InChI:

InChI=1/C14H11NO3/c1-18-13-7-11-10(6-12(15-11)14(16)17)8-4-2-3-5-9(8)13/h2-7,15H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.463 kcal/mol

Physical Properties
Molecular Weight: 240.238 g/mol	logS: -3.98581	SlogP: 1.6932	Reactive groups: 0

Topological Properties
Globularity: 0.00829223	Sterimol/B1: 1.969	Sterimol/B2: 2.38905	Sterimol/B3: 2.39009
Sterimol/B4: 8.9122	Sterimol/L: 12.2379

Surface and Volume Properties
Accessible surface: 440.865	Positive charged surface: 232.641	Negative charged surface: 191.56	Volume: 222.25
Hydrophobic surface: 314.186	Hydrophilic surface: 126.679

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:

MMs00002265
ACDBLOCKS-ZINC04234967