MMsINC Database Search


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MMsINC code: MMs02859478

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

o1c2cc(ccc2nc1-c1ccccc1)CC(O)=O

InChI:

InChI=1/C15H11NO3/c17-14(18)9-10-6-7-12-13(8-10)19-15(16-12)11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8873 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -4.73142	SlogP: 3.12187	Reactive groups: 0

Topological Properties
Globularity: 0.0247692	Sterimol/B1: 2.94855	Sterimol/B2: 3.26321	Sterimol/B3: 3.55466
Sterimol/B4: 5.03077	Sterimol/L: 16.2423

Surface and Volume Properties
Accessible surface: 481.7	Positive charged surface: 274.191	Negative charged surface: 207.509	Volume: 235.375
Hydrophobic surface: 350.208	Hydrophilic surface: 131.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02859479
PUBCHEM-ZINC02032555