MMsINC Database Search


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MMsINC code: MMs02677000

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(CC(=O)NC1CCCCC1O)c1ccccc1

InChI:

InChI=1/C14H19NO3/c16-13-9-5-4-8-12(13)15-14(17)10-18-11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10H2,(H,15,17)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.102 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.36121	SlogP: 1.4851	Reactive groups: 0

Topological Properties
Globularity: 0.0422046	Sterimol/B1: 3.05438	Sterimol/B2: 3.30973	Sterimol/B3: 3.94431
Sterimol/B4: 3.9764	Sterimol/L: 16.5864

Surface and Volume Properties
Accessible surface: 505.152	Positive charged surface: 339.462	Negative charged surface: 165.69	Volume: 249.25
Hydrophobic surface: 408.611	Hydrophilic surface: 96.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.