MMsINC Database Search


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MMsINC code: MMs02648084

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(C(C)C)c1ccc(cc1)C(N)CC(OCC)=O

InChI:

InChI=1/C14H21NO3/c1-4-17-14(16)9-13(15)11-5-7-12(8-6-11)18-10(2)3/h5-8,10,13H,4,9,15H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1904 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.3719	SlogP: 2.5223	Reactive groups: 1

Topological Properties
Globularity: 0.0449119	Sterimol/B1: 2.55233	Sterimol/B2: 2.69198	Sterimol/B3: 4.10281
Sterimol/B4: 5.70396	Sterimol/L: 17.8462

Surface and Volume Properties
Accessible surface: 528.024	Positive charged surface: 362.268	Negative charged surface: 165.756	Volume: 260.875
Hydrophobic surface: 380.222	Hydrophilic surface: 147.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.