MMsINC Database Search


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MMsINC code: MMs01998075

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CC(O)CN1CCCC1)c1ccccc1C

InChI:

InChI=1/C14H21NO2/c1-12-6-2-3-7-14(12)17-11-13(16)10-15-8-4-5-9-15/h2-3,6-7,13,16H,4-5,8-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3349 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -1.84346	SlogP: 1.83052	Reactive groups: 0

Topological Properties
Globularity: 0.0397751	Sterimol/B1: 2.05362	Sterimol/B2: 2.76756	Sterimol/B3: 3.54644
Sterimol/B4: 6.70058	Sterimol/L: 15.7464

Surface and Volume Properties
Accessible surface: 499.307	Positive charged surface: 366.36	Negative charged surface: 132.947	Volume: 249.5
Hydrophobic surface: 464.976	Hydrophilic surface: 34.331

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

MMs01998076
IFLAB-ZINC02710197