MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00464744

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O=C1N(Cc2c1cccc2)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C16H13NO3/c18-15-13-9-5-4-8-12(13)10-17(15)14(16(19)20)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8555 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.31116	SlogP: 2.8302	Reactive groups: 0

Topological Properties
Globularity: 0.173732	Sterimol/B1: 2.39765	Sterimol/B2: 3.14408	Sterimol/B3: 4.5626
Sterimol/B4: 6.16155	Sterimol/L: 13.2783

Surface and Volume Properties
Accessible surface: 477.778	Positive charged surface: 256.134	Negative charged surface: 221.644	Volume: 252.125
Hydrophobic surface: 354.675	Hydrophilic surface: 123.103

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00464745
AURORAFEINCHEMIE-ZINC04050578