MMsINC Database Search


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MMsINC code: MMs00116675

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O=C1N(CC(C1)C(OC)=O)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7057 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.62423	SlogP: 1.82934	Reactive groups: 0

Topological Properties
Globularity: 0.0262941	Sterimol/B1: 2.8699	Sterimol/B2: 3.14357	Sterimol/B3: 3.34995
Sterimol/B4: 5.38308	Sterimol/L: 15.8848

Surface and Volume Properties
Accessible surface: 482.283	Positive charged surface: 323.767	Negative charged surface: 158.516	Volume: 243.5
Hydrophobic surface: 409.477	Hydrophilic surface: 72.806

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.