MMsINC Database Search


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MMsINC code: MMs00291602

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

Oc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(O)=O

InChI:

InChI=1/C16H13NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-10,18H,(H,17,19)(H,20,21)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.662 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.50417	SlogP: 2.2477	Reactive groups: 0

Topological Properties
Globularity: 0.0892897	Sterimol/B1: 3.26135	Sterimol/B2: 3.50021	Sterimol/B3: 3.8219
Sterimol/B4: 7.9936	Sterimol/L: 13.2878

Surface and Volume Properties
Accessible surface: 499.565	Positive charged surface: 265.954	Negative charged surface: 233.611	Volume: 262.5
Hydrophobic surface: 330.571	Hydrophilic surface: 168.994

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00291603
ASINEX-ZINC03881560