MMsINC Database Search


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MMsINC code: MMs02338108

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(N)C(=O)C(O)(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C14H19NO3/c15-18-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10,15H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.235 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.82436	SlogP: 2.1829	Reactive groups: 0

Topological Properties
Globularity: 0.236968	Sterimol/B1: 3.20327	Sterimol/B2: 3.39867	Sterimol/B3: 4.58792
Sterimol/B4: 7.21839	Sterimol/L: 12.0667

Surface and Volume Properties
Accessible surface: 460.933	Positive charged surface: 301.816	Negative charged surface: 159.117	Volume: 244.375
Hydrophobic surface: 337.468	Hydrophilic surface: 123.465

Pharmacophoric Properties
Hydrogen bond donors: 2	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.