MMsINC Database Search


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MMsINC code: MMs02218334

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(OC)=O

InChI:

InChI=1/C18H17NO4/c1-22-15-10-8-13(9-11-15)12-16(18(21)23-2)19-17(20)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,20)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.134 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.32883	SlogP: 2.6391	Reactive groups: 0

Topological Properties
Globularity: 0.0575098	Sterimol/B1: 2.93581	Sterimol/B2: 3.5699	Sterimol/B3: 6.98444
Sterimol/B4: 7.27083	Sterimol/L: 14.0947

Surface and Volume Properties
Accessible surface: 558.112	Positive charged surface: 365.505	Negative charged surface: 192.608	Volume: 299.75
Hydrophobic surface: 485.661	Hydrophilic surface: 72.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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.