MMsINC Database Search


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MMsINC code: MMs03418615

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

Oc1cc(ccc1O)\C=C(\NC(=O)C)/C(OCC)=O

InChI:

InChI=1/C13H15NO5/c1-3-19-13(18)10(14-8(2)15)6-9-4-5-11(16)12(17)7-9/h4-7,16-17H,3H2,1-2H3,(H,14,15)/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9578 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.12122	SlogP: 1.1379	Reactive groups: 0

Topological Properties
Globularity: 0.0314172	Sterimol/B1: 2.71888	Sterimol/B2: 3.05054	Sterimol/B3: 4.57713
Sterimol/B4: 4.96525	Sterimol/L: 15.3323

Surface and Volume Properties
Accessible surface: 493.323	Positive charged surface: 312.332	Negative charged surface: 180.991	Volume: 245.125
Hydrophobic surface: 307.922	Hydrophilic surface: 185.401

Pharmacophoric Properties
Hydrogen bond donors: 3	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.