MMsINC Database Search


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MMsINC code: MMs02395500

Type: Ionized
Formula: C₁₆H₁₄NO₃-

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)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5672 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.15659	SlogP: 1.68912	Reactive groups: 0

Topological Properties
Globularity: 0.105757	Sterimol/B1: 2.12488	Sterimol/B2: 3.15371	Sterimol/B3: 4.42561
Sterimol/B4: 9.29527	Sterimol/L: 13.7929

Surface and Volume Properties
Accessible surface: 496.921	Positive charged surface: 305.59	Negative charged surface: 191.331	Volume: 262.5
Hydrophobic surface: 396.93	Hydrophilic surface: 99.991

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

Parent related molecule:

MMs02395499
NCID-ZINC04707501