MMsINC Database Search


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MMsINC code: MMs02652316

Type: Ionized
Formula: C₁₀H₈NO₄-

SMILES:

Oc1cc2c(cc1)C(NC2=O)CC(=O)[O-]

InChI:

InChI=1/C10H9NO4/c12-5-1-2-6-7(3-5)10(15)11-8(6)4-9(13)14/h1-3,8,12H,4H2,(H,11,15)(H,13,14)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7498 kcal/mol

Physical Properties
Molecular Weight: 206.177 g/mol	logS: -1.42967	SlogP: -0.5878	Reactive groups: 0

Topological Properties
Globularity: 0.044225	Sterimol/B1: 2.4222	Sterimol/B2: 2.85669	Sterimol/B3: 3.17079
Sterimol/B4: 6.42244	Sterimol/L: 12.3478

Surface and Volume Properties
Accessible surface: 373.407	Positive charged surface: 192.106	Negative charged surface: 181.301	Volume: 174.625
Hydrophobic surface: 168.531	Hydrophilic surface: 204.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02652315
PUBCHEM-ZINC00307758