MMsINC Database Search


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MMsINC code: MMs00621699

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O(C(=O)c1ccncc1)c1ccc(cc1)\C=C\C(OC)=O

InChI:

InChI=1/C16H13NO4/c1-20-15(18)7-4-12-2-5-14(6-3-12)21-16(19)13-8-10-17-11-9-13/h2-11H,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8707 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.12835	SlogP: 2.487	Reactive groups: 0

Topological Properties
Globularity: 0.0313836	Sterimol/B1: 2.82987	Sterimol/B2: 3.16164	Sterimol/B3: 3.58975
Sterimol/B4: 4.20152	Sterimol/L: 18.9278

Surface and Volume Properties
Accessible surface: 536.078	Positive charged surface: 343.752	Negative charged surface: 192.326	Volume: 268.875
Hydrophobic surface: 443.53	Hydrophilic surface: 92.548

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.