MMsINC Database Search


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MMsINC code: MMs00062820

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O=C1N(CC(C1)C(OC)=O)c1ccc(cc1)CC

InChI:

InChI=1/C14H17NO3/c1-3-10-4-6-12(7-5-10)15-9-11(8-13(15)16)14(17)18-2/h4-7,11H,3,8-9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6433 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.66553	SlogP: 1.77487	Reactive groups: 0

Topological Properties
Globularity: 0.0369479	Sterimol/B1: 2.2057	Sterimol/B2: 2.8907	Sterimol/B3: 4.22352
Sterimol/B4: 5.19667	Sterimol/L: 16.9199

Surface and Volume Properties
Accessible surface: 488.756	Positive charged surface: 335.765	Negative charged surface: 152.991	Volume: 245.75
Hydrophobic surface: 394.766	Hydrophilic surface: 93.99

Pharmacophoric Properties
Hydrogen bond donors: 0	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.