MMsINC Database Search


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MMsINC code: MMs03028310

Type: Neutral
Formula: C₁₃H₁₄FNO₄

SMILES:

Fc1ccc(OCC(OC(=O)N)COCC#C)cc1

InChI:

InChI=1/C13H14FNO4/c1-2-7-17-8-12(19-13(15)16)9-18-11-5-3-10(14)4-6-11/h1,3-6,12H,7-9H2,(H2,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5578 kcal/mol

Physical Properties
Molecular Weight: 267.256 g/mol	logS: -3.14691	SlogP: 1.31821	Reactive groups: 0

Topological Properties
Globularity: 0.0368596	Sterimol/B1: 2.13356	Sterimol/B2: 3.40327	Sterimol/B3: 3.6679
Sterimol/B4: 5.76167	Sterimol/L: 17.2839

Surface and Volume Properties
Accessible surface: 533.237	Positive charged surface: 303.405	Negative charged surface: 229.832	Volume: 245.625
Hydrophobic surface: 386.513	Hydrophilic surface: 146.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.