MMsINC Database Search


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MMsINC code: MMs02266152

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OC(=O)C1(NCCCCC1)Cc1ccccc1

InChI:

InChI=1/C14H19NO2/c16-13(17)14(9-5-2-6-10-15-14)11-12-7-3-1-4-8-12/h1,3-4,7-8,15H,2,5-6,9-11H2,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.644 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.13861	SlogP: 2.21607	Reactive groups: 0

Topological Properties
Globularity: 0.217086	Sterimol/B1: 3.02313	Sterimol/B2: 3.51073	Sterimol/B3: 4.48783
Sterimol/B4: 4.56833	Sterimol/L: 12.0021

Surface and Volume Properties
Accessible surface: 419.958	Positive charged surface: 287.742	Negative charged surface: 132.216	Volume: 235.375
Hydrophobic surface: 341.369	Hydrophilic surface: 78.589

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: no related molecules available.