MMsINC Database Search


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MMsINC code: MMs02875201

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(Cc1cc(ccc1)-c1cc(N)ccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4437 kcal/mol

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

Topological Properties
Globularity: 0.133246	Sterimol/B1: 2.56127	Sterimol/B2: 3.63391	Sterimol/B3: 4.16949
Sterimol/B4: 6.62957	Sterimol/L: 14.3417

Surface and Volume Properties
Accessible surface: 489.465	Positive charged surface: 264.201	Negative charged surface: 221.813	Volume: 244
Hydrophobic surface: 298.543	Hydrophilic surface: 190.922

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:

MMs02875200
PUBCHEM-ZINC02136038