MMsINC Database Search


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MMsINC code: MMs02875125

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(Cc1ccc(cc1)-c1ccc(N)cc1)C(=O)[O-]

InChI:

InChI=1/C15H13NO3/c16-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(17)15(18)19/h1-8H,9,16H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9067 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -4.15481	SlogP: 0.79727	Reactive groups: 0

Topological Properties
Globularity: 0.0405688	Sterimol/B1: 2.12685	Sterimol/B2: 3.12619	Sterimol/B3: 4.20056
Sterimol/B4: 4.21585	Sterimol/L: 16.5188

Surface and Volume Properties
Accessible surface: 491.425	Positive charged surface: 261.427	Negative charged surface: 225.257	Volume: 241.25
Hydrophobic surface: 297.72	Hydrophilic surface: 193.705

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:

MMs02875124
PUBCHEM-ZINC02135918