MMsINC Database Search


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MMsINC code: MMs01886650

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

Oc1cc(N\C=C/2\CCCC(C)C\2=O)ccc1C(O)=O

InChI:

InChI=1/C15H17NO4/c1-9-3-2-4-10(14(9)18)8-16-11-5-6-12(15(19)20)13(17)7-11/h5-9,16-17H,2-4H2,1H3,(H,19,20)/b10-8+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5652 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.23374	SlogP: 2.7753	Reactive groups: 1

Topological Properties
Globularity: 0.0193031	Sterimol/B1: 2.46358	Sterimol/B2: 2.52259	Sterimol/B3: 3.43843
Sterimol/B4: 5.9864	Sterimol/L: 16.0532

Surface and Volume Properties
Accessible surface: 508.044	Positive charged surface: 321.055	Negative charged surface: 186.989	Volume: 258.375
Hydrophobic surface: 316.318	Hydrophilic surface: 191.726

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01886652
IBS-ZINC04516834