MMsINC Database Search


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MMsINC code: MMs00291083

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

O(C)c1c2nc(C)c(CCC(O)=O)c(O)c2ccc1

InChI:

InChI=1/C14H15NO4/c1-8-9(6-7-12(16)17)14(18)10-4-3-5-11(19-2)13(10)15-8/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8279 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -1.88803	SlogP: 2.27459	Reactive groups: 0

Topological Properties
Globularity: 0.0447302	Sterimol/B1: 2.23674	Sterimol/B2: 2.51266	Sterimol/B3: 3.65478
Sterimol/B4: 7.20748	Sterimol/L: 14.8686

Surface and Volume Properties
Accessible surface: 477.956	Positive charged surface: 315.369	Negative charged surface: 156.996	Volume: 243.25
Hydrophobic surface: 323.152	Hydrophilic surface: 154.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00291084
ASINEX-ZINC03877488