MMsINC Database Search


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MMsINC code: MMs03070914

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

OC(=O)C1N(CCCC1)Cc1c(cccc1C)CC

InChI:

InChI=1/C16H23NO2/c1-3-13-8-6-7-12(2)14(13)11-17-10-5-4-9-15(17)16(18)19/h6-8,15H,3-5,9-11H2,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8314 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.46938	SlogP: 3.26289	Reactive groups: 0

Topological Properties
Globularity: 0.286245	Sterimol/B1: 2.40966	Sterimol/B2: 2.63491	Sterimol/B3: 5.42494
Sterimol/B4: 6.95339	Sterimol/L: 12.2452

Surface and Volume Properties
Accessible surface: 468.404	Positive charged surface: 319.531	Negative charged surface: 148.873	Volume: 271.875
Hydrophobic surface: 381.733	Hydrophilic surface: 86.671

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.