MMsINC Database Search


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MMsINC code: MMs02305951

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CCCCCC

InChI:

InChI=1/C13H17NO4/c1-2-3-4-5-10-18-13(15)11-6-8-12(9-7-11)14(16)17/h6-9H,2-5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4234 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -4.63148	SlogP: 3.3319	Reactive groups: 0

Topological Properties
Globularity: 0.0126536	Sterimol/B1: 2.37516	Sterimol/B2: 2.37588	Sterimol/B3: 3.31374
Sterimol/B4: 4.93741	Sterimol/L: 18.9228

Surface and Volume Properties
Accessible surface: 516.235	Positive charged surface: 308.83	Negative charged surface: 207.404	Volume: 243.875
Hydrophobic surface: 371.911	Hydrophilic surface: 144.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.