MMsINC Database Search


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MMsINC code: MMs00548568

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C(=O)c1c2n(cc1C(OC)=O)CCC2)C

InChI:

InChI=1/C11H13NO4/c1-15-10(13)7-6-12-5-3-4-8(12)9(7)11(14)16-2/h6H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0871 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.02413	SlogP: 1.27387	Reactive groups: 0

Topological Properties
Globularity: 0.0568318	Sterimol/B1: 2.49158	Sterimol/B2: 2.81347	Sterimol/B3: 3.38209
Sterimol/B4: 7.90807	Sterimol/L: 12.3887

Surface and Volume Properties
Accessible surface: 451.365	Positive charged surface: 347.74	Negative charged surface: 103.625	Volume: 208.125
Hydrophobic surface: 354.859	Hydrophilic surface: 96.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.