MMsINC Database Search


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MMsINC code: MMs02791595

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O=C([O-])CCc1cc(ccc1)-c1cc(N=C=O)ccc1

InChI:

InChI=1/C16H13NO3/c18-11-17-15-6-2-5-14(10-15)13-4-1-3-12(9-13)7-8-16(19)20/h1-6,9-10H,7-8H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0225 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -3.91481	SlogP: 2.00337	Reactive groups: 1

Topological Properties
Globularity: 0.0526003	Sterimol/B1: 2.22415	Sterimol/B2: 2.49235	Sterimol/B3: 3.99198
Sterimol/B4: 6.95328	Sterimol/L: 16.8883

Surface and Volume Properties
Accessible surface: 508.407	Positive charged surface: 261.81	Negative charged surface: 241.766	Volume: 256.25
Hydrophobic surface: 316.998	Hydrophilic surface: 191.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02791594
PUBCHEM-ZINC01257294