MMsINC Database Search


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MMsINC code: MMs00252852

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

o1cccc1C(OC(C(=O)NC1CCCC1)C)=O

InChI:

InChI=1/C13H17NO4/c1-9(12(15)14-10-5-2-3-6-10)18-13(16)11-7-4-8-17-11/h4,7-10H,2-3,5-6H2,1H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9576 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.97388	SlogP: 1.8837	Reactive groups: 0

Topological Properties
Globularity: 0.062871	Sterimol/B1: 2.19668	Sterimol/B2: 2.42221	Sterimol/B3: 4.79974
Sterimol/B4: 5.62767	Sterimol/L: 16.345

Surface and Volume Properties
Accessible surface: 500.068	Positive charged surface: 305.499	Negative charged surface: 194.569	Volume: 242.75
Hydrophobic surface: 394.218	Hydrophilic surface: 105.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.