MMsINC Database Search


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MMsINC code: MMs02687255

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C18H17NO4/c1-22-15-10-8-14(9-11-15)17(20)19-16(18(21)23-2)12-13-6-4-3-5-7-13/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)=113.657 kcal/mol

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

Topological Properties
Globularity: 0.0251719	Sterimol/B1: 3.10919	Sterimol/B2: 3.13872	Sterimol/B3: 3.256
Sterimol/B4: 6.3198	Sterimol/L: 18.378

Surface and Volume Properties
Accessible surface: 562.896	Positive charged surface: 362.827	Negative charged surface: 200.069	Volume: 297.75
Hydrophobic surface: 497.994	Hydrophilic surface: 64.902

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.