MMsINC Database Search


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MMsINC code: MMs03539975

Type: Ionized
Formula: C₁₇H₁₆NO₅+

SMILES:

Oc1c2c(cc(c1)C[NH2+]CCO)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C17H15NO5/c19-5-4-18-8-9-6-11-15(13(21)7-9)17(23)14-10(16(11)22)2-1-3-12(14)20/h1-3,6-7,18-21H,4-5,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7862 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -2.67467	SlogP: 0.1953	Reactive groups: 0

Topological Properties
Globularity: 0.0462038	Sterimol/B1: 2.70889	Sterimol/B2: 3.70338	Sterimol/B3: 3.7613
Sterimol/B4: 7.21748	Sterimol/L: 16.7157

Surface and Volume Properties
Accessible surface: 526.301	Positive charged surface: 349.385	Negative charged surface: 176.917	Volume: 282.625
Hydrophobic surface: 321.425	Hydrophilic surface: 204.876

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03539974
PUBCHEM-ZINC06093802