MMsINC Database Search


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MMsINC code: MMs01724954

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(c1ccccc1)c1n2c(cc1)C(CC2)C(=O)[O-]

InChI:

InChI=1/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5278 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -2.61725	SlogP: 1.2227	Reactive groups: 0

Topological Properties
Globularity: 0.0698483	Sterimol/B1: 3.51956	Sterimol/B2: 3.54338	Sterimol/B3: 3.63618
Sterimol/B4: 4.40233	Sterimol/L: 13.9593

Surface and Volume Properties
Accessible surface: 464.367	Positive charged surface: 245.023	Negative charged surface: 219.343	Volume: 239
Hydrophobic surface: 348.181	Hydrophilic surface: 116.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01724953
FDA-ZINC00002279