MMsINC Database Search


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MMsINC code: MMs02425906

Type: Ionized
Formula: C₁₈H₁₆NO₄-

SMILES:

O=C(N(O)c1ccc(cc1)\C=C/c1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C18H17NO4/c20-17(12-13-18(21)22)19(23)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-11,23H,12-13H2,(H,21,22)/p-1/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9548 kcal/mol

Physical Properties
Molecular Weight: 310.329 g/mol	logS: -4.28467	SlogP: 2.1093	Reactive groups: 0

Topological Properties
Globularity: 0.0553323	Sterimol/B1: 2.53869	Sterimol/B2: 3.12036	Sterimol/B3: 4.07856
Sterimol/B4: 7.31218	Sterimol/L: 17.734

Surface and Volume Properties
Accessible surface: 564.429	Positive charged surface: 317.69	Negative charged surface: 246.738	Volume: 299.875
Hydrophobic surface: 402.879	Hydrophilic surface: 161.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02425905
NCID-ZINC04995041