MMsINC Database Search


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MMsINC code: MMs03350581

Type: Neutral
Formula: C₁₅H₁₅NO₅

SMILES:

O(C)c1cccc(CC2=NC(=C)C(C(OC)=O)C2=O)c1O

InChI:

InChI=1/C15H15NO5/c1-8-12(15(19)21-3)14(18)10(16-8)7-9-5-4-6-11(20-2)13(9)17/h4-6,12,17H,1,7H2,2-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1065 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -2.74108	SlogP: 1.26987	Reactive groups: 1

Topological Properties
Globularity: 0.110071	Sterimol/B1: 2.44524	Sterimol/B2: 3.36774	Sterimol/B3: 4.59882
Sterimol/B4: 6.74586	Sterimol/L: 14.9528

Surface and Volume Properties
Accessible surface: 528.287	Positive charged surface: 364.697	Negative charged surface: 163.591	Volume: 267.375
Hydrophobic surface: 375.828	Hydrophilic surface: 152.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03350582
PUBCHEM-ZINC05690790