MMsINC Database Search


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MMsINC code: MMs02359771

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

Oc1cc(ccc1)C(O)CNC1CCCCC1

InChI:

InChI=1/C14H21NO2/c16-13-8-4-5-11(9-13)14(17)10-15-12-6-2-1-3-7-12/h4-5,8-9,12,14-17H,1-3,6-7,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2028 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.03203	SlogP: 2.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0719752	Sterimol/B1: 2.19762	Sterimol/B2: 3.05897	Sterimol/B3: 4.61605
Sterimol/B4: 5.28681	Sterimol/L: 14.7731

Surface and Volume Properties
Accessible surface: 491.516	Positive charged surface: 343.765	Negative charged surface: 147.752	Volume: 246.375
Hydrophobic surface: 385.916	Hydrophilic surface: 105.6

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02359772
NCID-ZINC01742385