MMsINC Database Search


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MMsINC code: MMs02909678

Type: Ionized
Formula: C₁₅H₁₂NO₅-

SMILES:

OC=1N(C(=CC(=O)C=1C(=O)C)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H13NO5/c1-8-7-12(18)13(9(2)17)14(19)16(8)11-5-3-10(4-6-11)15(20)21/h3-7,19H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0745 kcal/mol

Physical Properties
Molecular Weight: 286.263 g/mol	logS: -3.18522	SlogP: 0.7016	Reactive groups: 1

Topological Properties
Globularity: 0.0750296	Sterimol/B1: 2.46444	Sterimol/B2: 3.04207	Sterimol/B3: 3.88407
Sterimol/B4: 7.09	Sterimol/L: 14.901

Surface and Volume Properties
Accessible surface: 483.045	Positive charged surface: 246.08	Negative charged surface: 236.966	Volume: 254
Hydrophobic surface: 300.653	Hydrophilic surface: 182.392

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02909677
PUBCHEM-ZINC02684317