MMsINC Database Search


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MMsINC code: MMs00499818

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O1c2cc(ccc2OC1)CN1CC(CC1=O)C(O)=O

InChI:

InChI=1/C13H13NO5/c15-12-4-9(13(16)17)6-14(12)5-8-1-2-10-11(3-8)19-7-18-10/h1-3,9H,4-7H2,(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.071 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -1.1632	SlogP: 1.1148	Reactive groups: 0

Topological Properties
Globularity: 0.174187	Sterimol/B1: 2.79064	Sterimol/B2: 2.99486	Sterimol/B3: 4.60976
Sterimol/B4: 6.3748	Sterimol/L: 12.7675

Surface and Volume Properties
Accessible surface: 451.938	Positive charged surface: 308.828	Negative charged surface: 143.11	Volume: 231.75
Hydrophobic surface: 269.812	Hydrophilic surface: 182.126

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00499819
CHEMBLOCK-ZINC00113119