MMsINC Database Search


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MMsINC code: MMs02635771

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O1C(OCC1COC(=O)c1cccnc1)(C)C

InChI:

InChI=1/C12H15NO4/c1-12(2)16-8-10(17-12)7-15-11(14)9-4-3-5-13-6-9/h3-6,10H,7-8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5002 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.65297	SlogP: 1.3899	Reactive groups: 0

Topological Properties
Globularity: 0.0641814	Sterimol/B1: 2.0985	Sterimol/B2: 3.42626	Sterimol/B3: 4.52862
Sterimol/B4: 4.68746	Sterimol/L: 14.7053

Surface and Volume Properties
Accessible surface: 475.685	Positive charged surface: 338.448	Negative charged surface: 137.237	Volume: 226.625
Hydrophobic surface: 361.577	Hydrophilic surface: 114.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.