MMsINC Database Search


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MMsINC code: MMs01473018

Type: Neutral
Formula: C₁₃H₁₇NO₅

SMILES:

Oc1cc(ccc1C(OCC(=O)NCCOC)=O)C

InChI:

InChI=1/C13H17NO5/c1-9-3-4-10(11(15)7-9)13(17)19-8-12(16)14-5-6-18-2/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9236 kcal/mol

Physical Properties
Molecular Weight: 267.281 g/mol	logS: -2.19379	SlogP: 0.62002	Reactive groups: 0

Topological Properties
Globularity: 0.0158773	Sterimol/B1: 2.93277	Sterimol/B2: 2.95355	Sterimol/B3: 3.0214
Sterimol/B4: 5.46218	Sterimol/L: 18.4721

Surface and Volume Properties
Accessible surface: 539.946	Positive charged surface: 393.081	Negative charged surface: 146.865	Volume: 253.25
Hydrophobic surface: 407.474	Hydrophilic surface: 132.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.