MMsINC Database Search


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MMsINC code: MMs03377618

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

OC(=O)CCc1ccccc1-c1ccccc1N=C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7543 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.65436	SlogP: 3.33807	Reactive groups: 1

Topological Properties
Globularity: 0.376181	Sterimol/B1: 3.8721	Sterimol/B2: 4.39903	Sterimol/B3: 5.52524
Sterimol/B4: 6.63998	Sterimol/L: 12.0097

Surface and Volume Properties
Accessible surface: 482.412	Positive charged surface: 266.102	Negative charged surface: 214.675	Volume: 256.75
Hydrophobic surface: 312.353	Hydrophilic surface: 170.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03377619
PUBCHEM-ZINC05764164