MMsINC Database Search


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MMsINC code: MMs02425905

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

OC(=O)CCC(=O)N(O)c1ccc(cc1)\C=C/c1ccccc1

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)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.199 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.02422	SlogP: 3.444	Reactive groups: 0

Topological Properties
Globularity: 0.0424508	Sterimol/B1: 2.55456	Sterimol/B2: 3.06046	Sterimol/B3: 3.45043
Sterimol/B4: 7.42402	Sterimol/L: 17.2162

Surface and Volume Properties
Accessible surface: 559.079	Positive charged surface: 329.745	Negative charged surface: 229.334	Volume: 295.75
Hydrophobic surface: 394.811	Hydrophilic surface: 164.268

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02425906
NCID-ZINC04995041