MMsINC Database Search


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MMsINC code: MMs03301593

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C18H17NO4/c1-12-9-10-17(22-13(2)20)16(11-12)18(19-23-14(3)21)15-7-5-4-6-8-15/h4-11H,1-3H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.605 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.81582	SlogP: 3.23582	Reactive groups: 0

Topological Properties
Globularity: 0.0746597	Sterimol/B1: 2.66833	Sterimol/B2: 3.72254	Sterimol/B3: 6.12751
Sterimol/B4: 6.97979	Sterimol/L: 14.09

Surface and Volume Properties
Accessible surface: 547.161	Positive charged surface: 314.287	Negative charged surface: 232.874	Volume: 301.75
Hydrophobic surface: 481.243	Hydrophilic surface: 65.918

Pharmacophoric Properties
Hydrogen bond donors: 0	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.