MMsINC Database Search


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MMsINC code: MMs03509523

Type: Neutral
Formula: C₁₀H₂₁NO₂

SMILES:

O(C(=O)NCC(CCCC)CC)C

InChI:

InChI=1/C10H21NO2/c1-4-6-7-9(5-2)8-11-10(12)13-3/h9H,4-8H2,1-3H3,(H,11,12)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.47817 kcal/mol

Physical Properties
Molecular Weight: 187.283 g/mol	logS: -2.63156	SlogP: 2.5588	Reactive groups: 0

Topological Properties
Globularity: 0.0649759	Sterimol/B1: 2.48344	Sterimol/B2: 2.76691	Sterimol/B3: 3.25795
Sterimol/B4: 5.07179	Sterimol/L: 15.6702

Surface and Volume Properties
Accessible surface: 442.635	Positive charged surface: 345.928	Negative charged surface: 96.7067	Volume: 206.125
Hydrophobic surface: 340.333	Hydrophilic surface: 102.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.