MMsINC Database Search


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MMsINC code: MMs00255747

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

O(C(=O)CC(=O)c1cccnc1)CC

InChI:

InChI=1/C10H11NO3/c1-2-14-10(13)6-9(12)8-4-3-5-11-7-8/h3-5,7H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8053 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.04895	SlogP: 1.2175	Reactive groups: 1

Topological Properties
Globularity: 0.0141499	Sterimol/B1: 2.37544	Sterimol/B2: 2.37647	Sterimol/B3: 3.0002
Sterimol/B4: 4.12076	Sterimol/L: 14.8778

Surface and Volume Properties
Accessible surface: 412.16	Positive charged surface: 285.375	Negative charged surface: 126.786	Volume: 186.5
Hydrophobic surface: 304.306	Hydrophilic surface: 107.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.