MMsINC Database Search


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MMsINC code: MMs02395499

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)/C(=C\c1nc(ccc1)C)/C(O)=O

InChI:

InChI=1/C16H15NO3/c1-11-4-3-5-13(17-11)10-15(16(18)19)12-6-8-14(20-2)9-7-12/h3-10H,1-2H3,(H,18,19)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5756 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -2.89614	SlogP: 3.02382	Reactive groups: 0

Topological Properties
Globularity: 0.115657	Sterimol/B1: 3.29964	Sterimol/B2: 3.35322	Sterimol/B3: 3.7505
Sterimol/B4: 8.71319	Sterimol/L: 12.5372

Surface and Volume Properties
Accessible surface: 476.283	Positive charged surface: 304.589	Negative charged surface: 171.693	Volume: 262.125
Hydrophobic surface: 371.3	Hydrophilic surface: 104.983

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02395500
NCID-ZINC04707501